1-[1-(3-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 272585
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1(c(c(cn1)C(=O)C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1C)C(=O)C
• InChI: InChI=1S/C12H11ClN2O/c1-8-12(9(2)16)7-14-15(8)11-5-3-4-10(13)6-11/h3-7H,1-2H3
• InChIKey: IYNWUJLSPCIJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]ethanone
• Synonyms: 1-[1-(3-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one

Database IDs

• MDL Number: MFCD00112456
• PubChem SID: 164328495
• PubChem CID: 2805558

CALCULATED PROPERTIES

• Acid pKa: 15.336612
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4202895
• LogD (pH = 7.4): 2.4203174
• Log P: 2.420318
• Molar Refractivity: 64.777 cm^3
• Polarizability: 24.772457 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.916

Product Information

• Purity: 95%