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

• ChemBase ID: 252407
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C13H14ClN3O/c1-9-5-3-4-6-11(9)17-12(7-10(2)16-17)15-13(18)8-14/h3-7H,8H2,1-2H3,(H,15,18)
• InChIKey: PJYWXVAIXTWTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09373403
• PubChem SID: 164308317
• PubChem CID: 16227203

CALCULATED PROPERTIES

• Acid pKa: 12.856334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5679348
• LogD (pH = 7.4): 2.5681963
• Log P: 2.568201
• Molar Refractivity: 72.9219 cm^3
• Polarizability: 27.633528 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.003

Product Information

• Purity: 95%