3-(4-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114947
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(c(c(n[nH]1)c1ccc(cc1)Cl)C)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2/c1-6-9(13-14-10(6)11(15)16)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,13,14)(H,15,16)
• InChIKey: VUWBFEYSOONJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxylic acid; 5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-methyl-2H-pyrazole-3-carboxylic acid; 5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxylic acid; 5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11656479
• PubChem SID: 162099918
• PubChem CID: 45496298

CALCULATED PROPERTIES

• Acid pKa: 2.950842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49661636
• LogD (pH = 7.4): -0.4747983
• Log P: 3.0055556
• Molar Refractivity: 61.4893 cm^3
• Polarizability: 24.050167 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.947
• Hydrophobicity(logP): 3.035

Product Information

• Purity: 95%; 95+%