3-(2-chlorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 272464
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(c(nn(c1)C)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2/c1-14-6-8(11(15)16)10(13-14)7-4-2-3-5-9(7)12/h2-6H,1H3,(H,15,16)
• InChIKey: MAQQXURIMHJZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
• Synonyms: 3-(2-chlorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11103111
• PubChem SID: 164328374
• PubChem CID: 43141394

CALCULATED PROPERTIES

• Acid pKa: 3.3700874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57364327
• LogD (pH = 7.4): -0.7159689
• Log P: 2.6958091
• Molar Refractivity: 71.7866 cm^3
• Polarizability: 24.068453 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%