5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 310509
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-12-15(17(20)21)16(13-8-4-2-5-9-13)18-19(12)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,21)
• InChIKey: FWIYNXGMTSTQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
• Synonyms: 5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 15409-48-0
• MDL Number: MFCD00510082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6550825
• LogD (pH = 7.4): 0.5007453
• Log P: 3.9492843
• Molar Refractivity: 81.5898 cm^3
• Polarizability: 32.489 Å^3
• Polar Surface Area: 55.12 Å^2
• Acid pKa: 3.2061546
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%