2-chloro-N-(4-chloro-3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 82316
• Molecular Formular: C12H11Cl2N3O
• Molecular Mass: 284.14124
• Monoisotopic Mass: 283.02791735
• SMILES: n1(c2ccccc2)c(c(c(n1)C)Cl)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(Cl)c(nn1c1ccccc1)C
• InChI: InChI=1S/C12H11Cl2N3O/c1-8-11(14)12(15-10(18)7-13)17(16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,18)
• InChIKey: ZLCDRCURHBQQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chloro-3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-chloro-5-methyl-2-phenylpyrazol-3-yl)acetamide
• Synonyms: 2-chloro-N-(4-chloro-3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD02682107
• PubChem SID: 162069435
• PubChem CID: 2778367

CALCULATED PROPERTIES

• Acid pKa: 12.193651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.658776
• LogD (pH = 7.4): 2.658817
• Log P: 2.6588244
• Molar Refractivity: 72.6855 cm^3
• Polarizability: 27.821459 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true