N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2-chloroacetamide

• ChemBase ID: 81736
• Molecular Formular: C6H7BrClN3O
• Molecular Mass: 252.49628
• Monoisotopic Mass: 250.94610154
• SMILES: n1(c(c(cn1)Br)NC(=O)CCl)C
• Canonical SMILES: Cn1ncc(c1NC(=O)CCl)Br
• InChI: InChI=1S/C6H7BrClN3O/c1-11-6(4(7)3-9-11)10-5(12)2-8/h3H,2H2,1H3,(H,10,12)
• InChIKey: QQMZHRDEDIZAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-bromo-2-methylpyrazol-3-yl)-2-chloroacetamide
• Synonyms: N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD01570199
• PubChem SID: 162068855
• PubChem CID: 2777695

CALCULATED PROPERTIES

• Acid pKa: 12.408974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0341871
• LogD (pH = 7.4): 1.0341995
• Log P: 1.0342036
• Molar Refractivity: 61.4537 cm^3
• Polarizability: 18.784512 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true