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

• ChemBase ID: 228826
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-12-7-9-13(10-8-12)16-15(17(20)21)11-19(18-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)
• InChIKey: JQKBZECDRHDIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 380910-52-1
• MDL Number: MFCD02641145
• PubChem SID: 164284736
• PubChem CID: 882303

CALCULATED PROPERTIES

• Acid pKa: 3.3614848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.134271
• LogD (pH = 7.4): 0.84970427
• Log P: 4.2631445
• Molar Refractivity: 81.4813 cm^3
• Polarizability: 32.489086 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 4.059

Product Information

• Purity: 95%