2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 124424
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(c(n[nH]c1C)c1ccc(cc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-7-10(6-11(16)17)12(15-14-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
• InChIKey: QOKVQVXYAOWYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]acetic acid
• Synonyms: 2-(3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• PubChem SID: 162218777
• PubChem CID: 51043808

CALCULATED PROPERTIES

• Acid pKa: 4.07477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3000093
• LogD (pH = 7.4): -0.37139598
• Log P: 2.6133924
• Molar Refractivity: 65.7717 cm^3
• Polarizability: 25.905193 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true