2-chloro-N-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 82813
• Molecular Formular: C12H11Cl2N3O
• Molecular Mass: 284.14124
• Monoisotopic Mass: 283.02791735
• SMILES: n1c(c2ccc(cc2)Cl)cc(n1C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11Cl2N3O/c1-17-11(15-12(18)7-13)6-10(16-17)8-2-4-9(14)5-3-8/h2-6H,7H2,1H3,(H,15,18)
• InChIKey: UKBOAVLGMIZOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(4-chlorophenyl)-2-methylpyrazol-3-yl]acetamide
• Synonyms: 2-chloro-N-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]acetamide; N1-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00111538
• PubChem SID: 162069932
• PubChem CID: 736770

CALCULATED PROPERTIES

• Acid pKa: 13.108515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9024932
• LogD (pH = 7.4): 2.9025695
• Log P: 2.9025714
• Molar Refractivity: 83.3999 cm^3
• Polarizability: 28.430725 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.126

Product Information

• Purity: 95%