1,3-diphenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 24685
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-16(20)14-11-18(13-9-5-2-6-10-13)17-15(14)12-7-3-1-4-8-12/h1-11H,(H,19,20)
• InChIKey: OTDDCLPBNWLJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1,3-diphenylpyrazole-4-carboxylic acid
• Synonyms: 1,3-Diphenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 77169-12-1
• MDL Number: MFCD00475348
• PubChem SID: 160987992
• PubChem CID: 847409

CALCULATED PROPERTIES

• Acid pKa: 3.361116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6208514
• LogD (pH = 7.4): 0.33628273
• Log P: 3.749723
• Molar Refractivity: 76.4401 cm^3
• Polarizability: 30.72428 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 3.56

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%