1-methyl-3-(4-phenylphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114071
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(n(nc(c1)c1ccc(cc1)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-19-16(17(20)21)11-15(18-19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)
• InChIKey: DWSDXIBXFAPIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(4-phenylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(4-phenylphenyl)pyrazole-3-carboxylic acid
• Synonyms: 3-biphenyl-4-yl-1-methyl-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652628
• PubChem SID: 162100650
• PubChem CID: 33675873

CALCULATED PROPERTIES

• Acid pKa: 3.277294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4493496
• LogD (pH = 7.4): 0.22706261
• Log P: 3.6589909
• Molar Refractivity: 91.9955 cm^3
• Polarizability: 33.190815 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.439

Product Information

• Purity: 95+%