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

• ChemBase ID: 57580
• Molecular Formular: C7H10BrN3O
• Molecular Mass: 232.0778
• Monoisotopic Mass: 231.00072396
• SMILES: n1(c(c(c(n1)C)Br)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C7H10BrN3O/c1-4-7(8)5(2)11(10-4)3-6(9)12/h3H2,1-2H3,(H2,9,12)
• InChIKey: DRKYWVZYCLJRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
• Synonyms: 2-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

Database IDs

• CAS Number: 1005668-21-2
• MDL Number: MFCD00297284
• PubChem SID: 162062343
• PubChem CID: 17026772

CALCULATED PROPERTIES

• Acid pKa: 14.512473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17118184
• LogD (pH = 7.4): 0.17182255
• Log P: 0.17183068
• Molar Refractivity: 60.2322 cm^3
• Polarizability: 18.552223 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false