4-(1-(4-(Aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoic acid

Base Information

• Chemical Name: 4-(1-(4-(Aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoic acid
• CAS No.: 170571-01-4
• Molecular Formula: C17H12 F3 N3 O4 S
• Molecular Weight: 411.36
• UNII: EQJ1364UKF
• DSSTox Substance ID: DTXSID40434744
• Nikkaji Number: J1.322.029H
• Wikidata: Q27277309
• ChEMBL ID: CHEMBL743
• Mol file: 170571-01-4.mol

Synonyms:SC-62807

Chemical Property of 4-(1-(4-(Aminosulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 237-239°C
• Boiling Point: 612.122°C at 760 mmHg
• PKA: 3.96±0.10(Predicted)
• Flash Point: 324°C
• PSA: 123.66000
• Density: 1.571g/cm³
• LogP: 4.68480
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 411.05006153
• Heavy Atom Count: 28
• Complexity: 666

Purity/Quality:

98%Min ^*data from raw suppliers

Celecoxib Carboxylic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)C(=O)O
• Uses: A metabolite of Celebrex, a Cox-2 inhibitor Celecoxib Carboxylic Acid is a metabolite of Celecoxib (C251000), a Cox-2 inhibitor.