1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 273658
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(ncc(c1)C(=O)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-8-4-2-3-5-10(8)13-7-9(6-12-13)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: YHBOCRFSDHSZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methylphenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09928164
• PubChem SID: 164329568
• PubChem CID: 23344446

CALCULATED PROPERTIES

• Acid pKa: 3.415852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15515631
• LogD (pH = 7.4): -1.169458
• Log P: 2.2300687
• Molar Refractivity: 56.7171 cm^3
• Polarizability: 21.499187 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%