1,3-diphenyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 124877
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: c1(n(nc(c1)c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-16(20)15-11-14(12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13/h1-11H,(H,19,20)
• InChIKey: QRARAAONIFSAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2,5-diphenylpyrazole-3-carboxylic acid
• Synonyms: 1,3-diphenyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 964-42-1
• MDL Number: MFCD00277726
• PubChem SID: 162219230
• PubChem CID: 1051926

CALCULATED PROPERTIES

• Acid pKa: 3.4349544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6141313
• LogD (pH = 7.4): 0.27550203
• Log P: 3.669724
• Molar Refractivity: 76.3176 cm^3
• Polarizability: 30.72452 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true