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

• ChemBase ID: 246603
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(c(nn(c1)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-13-7-9(11(14)15)10(12-13)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
• InChIKey: YMSOQSQLQLWDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05664673
• PubChem SID: 164302513
• PubChem CID: 13692441

CALCULATED PROPERTIES

• Acid pKa: 3.3760574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.029201685
• LogD (pH = 7.4): -1.3197064
• Log P: 2.0917645
• Molar Refractivity: 66.9818 cm^3
• Polarizability: 22.176878 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%