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

• ChemBase ID: 235317
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-12-6-5-7-13(10-12)16-15(17(20)21)11-19(18-16)14-8-3-2-4-9-14/h2-11H,1H3,(H,20,21)
• InChIKey: UNHBQSXNGUQFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357863
• PubChem SID: 164291227
• PubChem CID: 2512594

CALCULATED PROPERTIES

• Acid pKa: 3.3611002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1342647
• LogD (pH = 7.4): 0.8497021
• Log P: 4.2631445
• Molar Refractivity: 81.4813 cm^3
• Polarizability: 32.490208 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 4.059

Product Information

• Purity: 95%