3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 268421
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(cn(nc1C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-13(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
• InChIKey: XSSINBQIDAICII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01415214
• PubChem SID: 164324331
• PubChem CID: 5230056

CALCULATED PROPERTIES

• Acid pKa: 3.239536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43247235
• LogD (pH = 7.4): -1.5979838
• Log P: 1.6922472
• Molar Refractivity: 56.2674 cm^3
• Polarizability: 21.497347 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.169

Product Information

• Purity: 95%