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

• ChemBase ID: 86927
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: n1c(c2ccc(cc2)Cl)ccn1CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O2/c12-9-3-1-8(2-4-9)10-5-6-14(13-10)7-11(15)16/h1-6H,7H2,(H,15,16)
• InChIKey: JHUHEZPLTUUELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00665960
• PubChem SID: 162074043
• PubChem CID: 2735801

CALCULATED PROPERTIES

• Acid pKa: 3.7341936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7411657
• LogD (pH = 7.4): -0.77912045
• Log P: 2.4092205
• Molar Refractivity: 70.615 cm^3
• Polarizability: 24.147089 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true