3-(2-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 123464
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(cc(nn1C)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H9ClN2O2/c1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12/h2-6H,1H3,(H,15,16)
• InChIKey: VEYJAUIZTGGPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2-chlorophenyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(2-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162217817
• PubChem CID: 812120

CALCULATED PROPERTIES

• Acid pKa: 3.2744145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40567294
• LogD (pH = 7.4): -0.81622624
• Log P: 2.6158102
• Molar Refractivity: 71.6641 cm^3
• Polarizability: 24.068735 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true