2-[3-(4-methylphenyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 76395
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1c(c2ccc(cc2)C)ccn1CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O2/c1-9-2-4-10(5-3-9)11-6-7-14(13-11)8-12(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: JVTYKOFIZWQPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methylphenyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(4-methylphenyl)pyrazol-1-yl]acetic acid
• Synonyms: [3-(4-Methylphenyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD00665965
• PubChem SID: 162041300
• PubChem CID: 2736933

CALCULATED PROPERTIES

• Acid pKa: 3.988798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89927316
• LogD (pH = 7.4): -0.74334234
• Log P: 2.4255862
• Molar Refractivity: 70.8514 cm^3
• Polarizability: 24.036882 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant