2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]acetamide

• ChemBase ID: 235954
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: n1(nc(c(c1C)NC(=O)CCl)C)c1ccc(cc1)C
• Canonical SMILES: ClCC(=O)Nc1c(C)nn(c1C)c1ccc(cc1)C
• InChI: InChI=1S/C14H16ClN3O/c1-9-4-6-12(7-5-9)18-11(3)14(10(2)17-18)16-13(19)8-15/h4-7H,8H2,1-3H3,(H,16,19)
• InChIKey: KGFGQTIOBSNTKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
• Synonyms: 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]acetamide

Database IDs

• MDL Number: MFCD06342757
• PubChem SID: 164291864
• PubChem CID: 2080976

CALCULATED PROPERTIES

• Acid pKa: 11.376548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6781714
• LogD (pH = 7.4): 2.6784241
• Log P: 2.6784713
• Molar Refractivity: 78.8183 cm^3
• Polarizability: 29.39386 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%