methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoate

• ChemBase ID: 163956
• Molecular Formular: C18H14F3N3O4S
• Molecular Mass: 425.3816696
• Monoisotopic Mass: 425.0657116
• SMILES: c1(n(nc(c1)C(F)(F)F)c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C18H14F3N3O4S/c1-28-17(25)12-4-2-11(3-5-12)15-10-16(18(19,20)21)23-24(15)13-6-8-14(9-7-13)29(22,26)27/h2-10H,1H3,(H2,22,26,27)
• InChIKey: AUACEYSPFQLYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1189893-75-1
• PubChem SID: 162258091
• PubChem CID: 22315646

CALCULATED PROPERTIES

• Acid pKa: 10.700026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4994946
• LogD (pH = 7.4): 3.4993045
• Log P: 3.4994974
• Molar Refractivity: 99.2183 cm^3
• Polarizability: 39.133675 Å^3
• Polar Surface Area: 104.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - C251020

Intermediate for the preparation of Celebrex Carboxylic Acid.