N-(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)-2-chloroacetamide

• ChemBase ID: 82309
• Molecular Formular: C7H9BrClN3O
• Molecular Mass: 266.52286
• Monoisotopic Mass: 264.9617516
• SMILES: n1(c(c(c(n1)C)Br)NC(=O)CCl)C
• Canonical SMILES: Cn1nc(c(c1NC(=O)CCl)Br)C
• InChI: InChI=1S/C7H9BrClN3O/c1-4-6(8)7(12(2)11-4)10-5(13)3-9/h3H2,1-2H3,(H,10,13)
• InChIKey: UZAPCVKDLBAGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-bromo-2,5-dimethylpyrazol-3-yl)-2-chloroacetamide
• Synonyms: N1-(4-bromo-1,3-dimethyl-1H-5-pyrazolyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD01313767
• PubChem SID: 162069428
• PubChem CID: 2778358

CALCULATED PROPERTIES

• Acid pKa: 12.405354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1653975
• LogD (pH = 7.4): 1.1655675
• Log P: 1.1655738
• Molar Refractivity: 66.0452 cm^3
• Polarizability: 20.499989 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true