3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 240784
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C18H16N2O2/c1-12-8-9-14(10-13(12)2)17-16(18(21)22)11-20(19-17)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22)
• InChIKey: MHEIVZUPCFKWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06362485
• PubChem SID: 164296694
• PubChem CID: 2546276

CALCULATED PROPERTIES

• Acid pKa: 3.3614693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6476843
• LogD (pH = 7.4): 1.3631237
• Log P: 4.7765656
• Molar Refractivity: 86.5225 cm^3
• Polarizability: 34.254948 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 4.508

Product Information

• Purity: 95%