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

• ChemBase ID: 247294
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: n1(nc(cc1C)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2/c1-7-6-9(11(15)16)13-14(7)10-5-3-2-4-8(10)12/h2-6H,1H3,(H,15,16)
• InChIKey: LMHZNNNAMBXUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16319505
• PubChem SID: 164303204
• PubChem CID: 60769399

CALCULATED PROPERTIES

• Acid pKa: 3.1680436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5976867
• LogD (pH = 7.4): -0.54499733
• Log P: 2.9061036
• Molar Refractivity: 61.2584 cm^3
• Polarizability: 23.41336 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.193

Product Information

• Purity: 95%