3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 231704
• Molecular Formular: C16H11FN2O2
• Molecular Mass: 282.2691432
• Monoisotopic Mass: 282.08045582
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H11FN2O2/c17-12-8-6-11(7-9-12)15-14(16(20)21)10-19(18-15)13-4-2-1-3-5-13/h1-10H,(H,20,21)
• InChIKey: PZGOKVPNKLOQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(4-Fluoro-phenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid; 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 370098-34-3
• MDL Number: MFCD01829110
• PubChem SID: 164287614
• PubChem CID: 740218

CALCULATED PROPERTIES

• Acid pKa: 3.3614028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7635498
• LogD (pH = 7.4): 0.4789843
• Log P: 3.8924248
• Molar Refractivity: 76.6565 cm^3
• Polarizability: 30.331835 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 3.705

Product Information

• Purity: 95%