2-bromo-N-(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)butanamide

• ChemBase ID: 72415
• Molecular Formular: C13H14BrN3O2
• Molecular Mass: 324.17316
• Monoisotopic Mass: 323.0269387
• SMILES: N1(N=C(CC1=O)NC(=O)C(Br)CC)c1ccccc1
• Canonical SMILES: CCC(C(=O)NC1=NN(C(=O)C1)c1ccccc1)Br
• InChI: InChI=1S/C13H14BrN3O2/c1-2-10(14)13(19)15-11-8-12(18)17(16-11)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16,19)
• InChIKey: HOZXCFULSHSHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)butanamide
• IUPAC Traditional name: 2-bromo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)butanamide
• Synonyms: 2-Bromo-N-(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)butanamide

Database IDs

• PubChem SID: 162104180
• PubChem CID: 71299999

CALCULATED PROPERTIES

• Acid pKa: 10.892525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1928647
• LogD (pH = 7.4): 2.1927285
• Log P: 2.1928666
• Molar Refractivity: 74.0841 cm^3
• Polarizability: 28.406477 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT