4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid

• ChemBase ID: 163954
• Molecular Formular: C17H12F3N3O4S
• Molecular Mass: 411.3550896
• Monoisotopic Mass: 411.05006154
• SMILES: c1c(nn(c1c1ccc(cc1)C(=O)O)c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)
• InChIKey: WTHNOVFEXONZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid
• IUPAC Traditional name: 4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
• Synonyms: 4-[1-[4-(Aminosulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic Acid; Celebrex Carboxylic Acid; Celecoxib Carboxylic Acid

Database IDs

• CAS Number: 170571-01-4
• PubChem SID: 162258089
• PubChem CID: 10047220

CALCULATED PROPERTIES

• Acid pKa: 3.977179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6221809
• LogD (pH = 7.4): -0.018610846
• Log P: 3.1536033
• Molar Refractivity: 94.4492 cm^3
• Polarizability: 37.077904 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 237-239°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C251010

Celecoxib Carboxylic Acid is a metabolite of Celecoxib (C251000), a Cox-2 inhibitor.