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

• ChemBase ID: 73394
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: n1c(cc(n1c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-16(20)14-11-15(12-7-3-1-4-8-12)18(17-14)13-9-5-2-6-10-13/h1-11H,(H,19,20)
• InChIKey: JJMZLVASVSISLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13599-22-9
• MDL Number: MFCD01427273
• PubChem SID: 162038314
• PubChem CID: 869152

CALCULATED PROPERTIES

• Acid pKa: 3.1567132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3514848
• LogD (pH = 7.4): 0.21690546
• Log P: 3.669724
• Molar Refractivity: 76.3176 cm^3
• Polarizability: 30.72203 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 4.401

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%