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Pyrazoles

Organic heterocyclic compounds that consists of a 5-membered ring of three carbon atoms and two adjacent nitrogen atoms with the formula: C₃H₃N₂H.

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1

1,5-Diphenyl-3-methylpyrazole, TRC

CAS: 3729-90-6 Molecular Formula: C16H14N2 Molecular Weight (g/mol): 234.3 SMILES: Cc1cc(c2ccccc2)n(n1)c3ccccc3

CAS 3729-90-6
Molecular Weight (g/mol) 234.3
SMILES Cc1cc(c2ccccc2)n(n1)c3ccccc3
Molecular Formula C16H14N2
2

3-Amino-4-ethyl-1H-pyrazole, 98%

CAS: 43024-15-3 Molecular Formula: C5H9N3 Molecular Weight (g/mol): 111.15 MDL Number: MFCD06797570 InChI Key: RDCODVKTTJWFAR-UHFFFAOYSA-N Synonym: 4-ethyl-1h-pyrazol-3-amine,3-amino-4-ethylpyrazole,3-amino-4-ethyl-1h-pyrazole,4-ethyl-2h-pyrazol-3-amine,3-amino-4-ethyl pyrazole,4-ethyl-1h-pyrazol-3-ylamine,1h-pyrazol-3-amine, 4-ethyl PubChem CID: 11789157 IUPAC Name: 4-ethyl-1H-pyrazol-5-amine SMILES: CCC1=C(N)NN=C1

PubChem CID 11789157
CAS 43024-15-3
Molecular Weight (g/mol) 111.15
MDL Number MFCD06797570
SMILES CCC1=C(N)NN=C1
Synonym 4-ethyl-1h-pyrazol-3-amine,3-amino-4-ethylpyrazole,3-amino-4-ethyl-1h-pyrazole,4-ethyl-2h-pyrazol-3-amine,3-amino-4-ethyl pyrazole,4-ethyl-1h-pyrazol-3-ylamine,1h-pyrazol-3-amine, 4-ethyl
IUPAC Name 4-ethyl-1H-pyrazol-5-amine
InChI Key RDCODVKTTJWFAR-UHFFFAOYSA-N
Molecular Formula C5H9N3
3

Ethyl 6-(4-Aminophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate, TRC

CAS: 503615-07-4 Molecular Formula: C22H22N4O4 Molecular Weight (g/mol): 406.43 Synonym: Apixaban Aminophenyl Impurity SMILES: CCOC(=O)c1nn(c2ccc(OC)cc2)c3C(=O)N(CCc13)c4ccc(N)cc4

CAS 503615-07-4
Molecular Weight (g/mol) 406.43
SMILES CCOC(=O)c1nn(c2ccc(OC)cc2)c3C(=O)N(CCc13)c4ccc(N)cc4
Synonym Apixaban Aminophenyl Impurity
Molecular Formula C22H22N4O4
4

1-(4-Trifluoromethyl-2-pyrimidinyl)-1H-pyrazole-4-sulfonyl chloride, 95%

CAS: 1215564-15-0 Molecular Formula: C8H4ClF3N4O2S Molecular Weight (g/mol): 312.651 MDL Number: MFCD11505058 InChI Key: SADUDBJMXGGXDE-UHFFFAOYSA-N Synonym: 1-4-trifluoromethyl-2-pyrimidinyl-1h-pyrazole-4-sulfonyl chloride,1-4-trifluoromethyl pyrimidin-2-yl-1h-pyrazole-4-sulfonyl chloride,1-4-trifluoromethyl pyrimidin-2-yl-1h-pyrazole-4-sulphonyl chloride,1-4-trifluoromethyl pyrimidin-2-yl pyrazole-4-sulfonyl chloride,chloro 1-4-trifluoromethyl pyrimidin-2-yl pyrazol-4-yl sulfone PubChem CID: 51063957 IUPAC Name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride SMILES: C1=CN=C(N=C1C(F)(F)F)N2C=C(C=N2)S(=O)(=O)Cl

PubChem CID 51063957
CAS 1215564-15-0
Molecular Weight (g/mol) 312.651
MDL Number MFCD11505058
SMILES C1=CN=C(N=C1C(F)(F)F)N2C=C(C=N2)S(=O)(=O)Cl
Synonym 1-4-trifluoromethyl-2-pyrimidinyl-1h-pyrazole-4-sulfonyl chloride,1-4-trifluoromethyl pyrimidin-2-yl-1h-pyrazole-4-sulfonyl chloride,1-4-trifluoromethyl pyrimidin-2-yl-1h-pyrazole-4-sulphonyl chloride,1-4-trifluoromethyl pyrimidin-2-yl pyrazole-4-sulfonyl chloride,chloro 1-4-trifluoromethyl pyrimidin-2-yl pyrazol-4-yl sulfone
IUPAC Name 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonyl chloride
InChI Key SADUDBJMXGGXDE-UHFFFAOYSA-N
Molecular Formula C8H4ClF3N4O2S
5

Celecoxib Carboxylic Acid, TRC

CAS: 170571-01-4 Molecular Formula: C17 H12 F3 N3 O4 S Molecular Weight (g/mol): 411.36 Synonym: 4-[1-[4-(Aminosulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic Acid,Celecoxib Carboxylic Acid IUPAC Name: 4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid SMILES: NS(=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(cc3)C(=O)O)C(F)(F)F

CAS 170571-01-4
Molecular Weight (g/mol) 411.36
SMILES NS(=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(cc3)C(=O)O)C(F)(F)F
Synonym 4-[1-[4-(Aminosulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic Acid,Celecoxib Carboxylic Acid
IUPAC Name 4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
Molecular Formula C17 H12 F3 N3 O4 S
6

N-De(4-sulfonamidophenyl)-N'-(4-sulfonamidophenyl) Celecoxib, TRC

CAS: 331943-04-5 Molecular Formula: C17 H14 F3 N3 O2 S Molecular Weight (g/mol): 381.37 Synonym: Benzenesulfonamide, 4-[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-,Celecoxib Imp. B (EP),Celecoxib RC B (USP) IUPAC Name: 4-[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide SMILES: Cc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

CAS 331943-04-5
Molecular Weight (g/mol) 381.37
SMILES Cc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Synonym Benzenesulfonamide, 4-[3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-,Celecoxib Imp. B (EP),Celecoxib RC B (USP)
IUPAC Name 4-[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Molecular Formula C17 H14 F3 N3 O2 S
7

Celecoxib, TRC

CAS: 169590-42-5 Molecular Formula: C17 H14 F3 N3 O2 S Molecular Weight (g/mol): 381.37 Synonym: Celecoxib,4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide,Celebra,Celebrex,Celecox,Celecoxib,Eurocox,Medicoxib,SC 58635,Xilebao,YM 177,Benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]- IUPAC Name: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide SMILES: Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

CAS 169590-42-5
Molecular Weight (g/mol) 381.37
SMILES Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Synonym Celecoxib,4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide,Celebra,Celebrex,Celecox,Celecoxib,Eurocox,Medicoxib,SC 58635,Xilebao,YM 177,Benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-
IUPAC Name 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Molecular Formula C17 H14 F3 N3 O2 S
8

4-Desmethyl-3-methyl Celecoxib, TRC

CAS: 170570-01-1 Molecular Formula: C17 H14 F3 N3 O2 S Molecular Weight (g/mol): 381.37 Synonym: 4-[5-(3-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide,Celecoxib Imp. A (Pharmeuropa) IUPAC Name: 4-[5-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide SMILES: Cc1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

CAS 170570-01-1
Molecular Weight (g/mol) 381.37
SMILES Cc1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Synonym 4-[5-(3-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide,Celecoxib Imp. A (Pharmeuropa)
IUPAC Name 4-[5-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Molecular Formula C17 H14 F3 N3 O2 S
9

4-Acetamido Antipyrine, TRC

CAS: 83-15-8 Molecular Formula: C13 H15 N3 O2 Molecular Weight (g/mol): 245.28 Synonym: Acetamide, N-antipyrinyl- (8CI),Antipyrine, 4-acetamido- (6CI,7CI),N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)acetamide,4-(N-Acetylamino)antipyrine,4-Acetamido-2,3-dimethyl-1-phenylpyrazol-5-one,4-Acetamidoantipyrine,4-Acetaminoantipyrine,4-Acetoaminoantipyrine,4-Acetylaminoantipyrine,4-Acetylaminophenazone,Acetylaminoantipyrine,N-Acetyl-4-aminoantipyrine,N-Acetyl-4-aminophenazone,N-Antipyrinylacetamide,NSC 331807 IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide SMILES: CN1N(C(=O)C(=C1C)NC(=O)C)c2ccccc2

CAS 83-15-8
Molecular Weight (g/mol) 245.28
SMILES CN1N(C(=O)C(=C1C)NC(=O)C)c2ccccc2
Synonym Acetamide, N-antipyrinyl- (8CI),Antipyrine, 4-acetamido- (6CI,7CI),N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)acetamide,4-(N-Acetylamino)antipyrine,4-Acetamido-2,3-dimethyl-1-phenylpyrazol-5-one,4-Acetamidoantipyrine,4-Acetaminoantipyrine,4-Acetoaminoantipyrine,4-Acetylaminoantipyrine,4-Acetylaminophenazone,Acetylaminoantipyrine,N-Acetyl-4-aminoantipyrine,N-Acetyl-4-aminophenazone,N-Antipyrinylacetamide,NSC 331807
IUPAC Name N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
Molecular Formula C13 H15 N3 O2
10

4-Desmethyl-2-methyl Celecoxib, TRC

CAS: 170569-99-0 Molecular Formula: C17 H14 F3 N3 O2 S Molecular Weight (g/mol): 381.37 Synonym: Benzenesulfonamide, 4-[5-(2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-,4-[5-(2-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide,4-Desmethyl-2-methyl Celecoxib,o-Celecoxib,4-[5-(o-Tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide IUPAC Name: 4-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide SMILES: Cc1ccccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

CAS 170569-99-0
Molecular Weight (g/mol) 381.37
SMILES Cc1ccccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Synonym Benzenesulfonamide, 4-[5-(2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-,4-[5-(2-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide,4-Desmethyl-2-methyl Celecoxib,o-Celecoxib,4-[5-(o-Tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
IUPAC Name 4-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Molecular Formula C17 H14 F3 N3 O2 S
11

Ethyl 1-(4-Methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate, TRC

CAS: 536759-91-8 Molecular Formula: C22 H20 N4 O6 Molecular Weight (g/mol): 436.417 Synonym: 4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester IUPAC Name: ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate SMILES: CCOC(=O)c1nn(c2ccc(OC)cc2)c3C(=O)N(CCc13)c4ccc(cc4)[N+](=O)[O-]

CAS 536759-91-8
Molecular Weight (g/mol) 436.417
SMILES CCOC(=O)c1nn(c2ccc(OC)cc2)c3C(=O)N(CCc13)c4ccc(cc4)[N+](=O)[O-]
Synonym 4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester
IUPAC Name ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate
Molecular Formula C22 H20 N4 O6
12

Pyrazole, 98%, pure

CAS: 288-13-1 Molecular Formula: C3H4N2 Molecular Weight (g/mol): 68.08 MDL Number: MFCD00005234 InChI Key: WTKZEGDFNFYCGP-UHFFFAOYSA-N Synonym: pyrazole,1,2-diazole,1h-pyrazol,pyrazol,unii-3qd5kjz7zj,3qd5kjz7zj,diazole,hpz,1-h-pyrazole,pyrazol#1 PubChem CID: 1048 ChEBI: CHEBI:17241 IUPAC Name: 1H-pyrazole SMILES: C1=CNN=C1

PubChem CID 1048
CAS 288-13-1
Molecular Weight (g/mol) 68.08
ChEBI CHEBI:17241
MDL Number MFCD00005234
SMILES C1=CNN=C1
Synonym pyrazole,1,2-diazole,1h-pyrazol,pyrazol,unii-3qd5kjz7zj,3qd5kjz7zj,diazole,hpz,1-h-pyrazole,pyrazol#1
IUPAC Name 1H-pyrazole
InChI Key WTKZEGDFNFYCGP-UHFFFAOYSA-N
Molecular Formula C3H4N2
13

Methyl N-[2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]carbamate, TRC

CAS: 512165-96-7 Molecular Formula: C18 H16 Cl N3 O3 Molecular Weight (g/mol): 357.79 Synonym: Carbamic acid, [2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]-, methyl ester (9CI),Methyl N-[2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]carbamate,BF 500-3,500M07,M500F007,Carbamic acid, [2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]-, methyl ester (9CI),Methyl N-[2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]carbamate IUPAC Name: methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]carbamate SMILES: COC(=O)Nc1ccccc1COc2ccn(n2)c3ccc(Cl)cc3

CAS 512165-96-7
Molecular Weight (g/mol) 357.79
SMILES COC(=O)Nc1ccccc1COc2ccn(n2)c3ccc(Cl)cc3
Synonym Carbamic acid, [2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]-, methyl ester (9CI),Methyl N-[2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]carbamate,BF 500-3,500M07,M500F007,Carbamic acid, [2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]-, methyl ester (9CI),Methyl N-[2-[[[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]carbamate
IUPAC Name methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]carbamate
Molecular Formula C18 H16 Cl N3 O3
14

2-(4-phenyl-1,3-thiazol-2-yl)acetamide, TRC

CAS: 58351-19-2 Molecular Formula: C11H10N2OS Molecular Weight (g/mol): 218.27 IUPAC Name: 2-(4-phenyl-1,3-thiazol-2-yl)acetamide SMILES: NC(=O)Cc1nc(cs1)c2ccccc2

CAS 58351-19-2
Molecular Weight (g/mol) 218.27
SMILES NC(=O)Cc1nc(cs1)c2ccccc2
IUPAC Name 2-(4-phenyl-1,3-thiazol-2-yl)acetamide
Molecular Formula C11H10N2OS
15

4’-Methylphenazone, TRC

CAS: 56430-08-1 Molecular Formula: C12 H14 N2 O Molecular Weight (g/mol): 202.25 Synonym: 4'-Methylphenazone IUPAC Name: 1,5-dimethyl-2-(4-methylphenyl)pyrazol-3-one SMILES: CN1N(C(=O)C=C1C)c2ccc(C)cc2

CAS 56430-08-1
Molecular Weight (g/mol) 202.25
SMILES CN1N(C(=O)C=C1C)c2ccc(C)cc2
Synonym 4'-Methylphenazone
IUPAC Name 1,5-dimethyl-2-(4-methylphenyl)pyrazol-3-one
Molecular Formula C12 H14 N2 O