3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 22189
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1c(n(nc1C)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1nn(c(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-8-7-10(11(14)15)13(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
• InChIKey: CLWQEWCCJFUHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-phenylpyrazole-3-carboxylic acid
• Synonyms: 3-Methyl-1-phenylpyrazole-5-carboxylic acid; 3-Methyl-1-phenyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 1136-76-1
• MDL Number: MFCD01693509
• PubChem SID: 160985496
• PubChem CID: 2769592

CALCULATED PROPERTIES

• Acid pKa: 3.4542444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2796353
• LogD (pH = 7.4): -1.6239456
• Log P: 1.7680185
• Molar Refractivity: 56.1449 cm^3
• Polarizability: 21.498755 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false