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

• ChemBase ID: 236533
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1cc(c(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H14N2O2/c1-12-7-9-14(10-8-12)19-11-15(17(20)21)16(18-19)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
• InChIKey: LNXXVLMXQUWUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358036
• PubChem SID: 164292443
• PubChem CID: 2513400

CALCULATED PROPERTIES

• Acid pKa: 3.361116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1342726
• LogD (pH = 7.4): 0.8497041
• Log P: 4.2631445
• Molar Refractivity: 81.4813 cm^3
• Polarizability: 32.48858 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 4.059

Product Information

• Purity: 95%