2-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 264223
• Molecular Formular: C17H13FN2O2
• Molecular Mass: 296.2957232
• Monoisotopic Mass: 296.09610589
• SMILES: n1n(cc(c1c1ccc(cc1)F)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1cn(nc1c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C17H13FN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)
• InChIKey: PXNBTCYMLAVUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetic acid
• Synonyms: 2-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD11899915
• PubChem SID: 164320133
• PubChem CID: 14770001

CALCULATED PROPERTIES

• Acid pKa: 4.3195066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6654365
• LogD (pH = 7.4): 0.92325985
• Log P: 3.8725903
• Molar Refractivity: 80.7079 cm^3
• Polarizability: 32.188778 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.428

Product Information

• Purity: 95%