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

• ChemBase ID: 244719
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: n1n(cc(c1C(=O)O)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1cc(c(n1)C(=O)O)C
• InChI: InChI=1S/C11H9ClN2O2/c1-7-6-14(13-10(7)11(15)16)9-5-3-2-4-8(9)12/h2-6H,1H3,(H,15,16)
• InChIKey: XMVOKDPWHPIDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144013
• PubChem SID: 164300629
• PubChem CID: 71757573

CALCULATED PROPERTIES

• Acid pKa: 2.948018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70963943
• LogD (pH = 7.4): -0.26055506
• Log P: 3.2199636
• Molar Refractivity: 61.1499 cm^3
• Polarizability: 23.415178 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.893

Product Information

• Purity: 95%