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

• ChemBase ID: 81745
• Molecular Formular: C7H10BrN3O
• Molecular Mass: 232.0778
• Monoisotopic Mass: 231.00072396
• SMILES: N(c1ccnn1C)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccnn1C
• InChI: InChI=1S/C7H10BrN3O/c1-5(8)7(12)10-6-3-4-9-11(6)2/h3-5H,1-2H3,(H,10,12)
• InChIKey: BMSHIAGZLYWTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01763724
• PubChem SID: 162068864
• PubChem CID: 2777709

CALCULATED PROPERTIES

• Acid pKa: 13.22747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.019627
• LogD (pH = 7.4): 1.0197089
• Log P: 1.0197105
• Molar Refractivity: 61.3083 cm^3
• Polarizability: 18.521263 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true