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

• ChemBase ID: 18259
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: n1(c(c(c(n1)C)CC(=O)O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1O)c1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2O3/c1-7-8(6-11(16)17)12(18)15(14-7)10-5-3-2-4-9(10)13/h2-5,18H,6H2,1H3,(H,16,17)
• InChIKey: ALZANAUCJFHNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056151
• PubChem SID: 160981566
• PubChem CID: 6485773

CALCULATED PROPERTIES

• Acid pKa: 3.7976692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43471622
• LogD (pH = 7.4): -1.919745
• Log P: 2.0191398
• Molar Refractivity: 66.3578 cm^3
• Polarizability: 25.900145 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false