N-[4-(tribromo-1H-pyrazol-1-yl)phenyl]acetamide

• ChemBase ID: 79025
• Molecular Formular: C11H8Br3N3O
• Molecular Mass: 437.91272
• Monoisotopic Mass: 434.82174789
• SMILES: n1(c2ccc(cc2)NC(=O)C)c(c(c(n1)Br)Br)Br
• Canonical SMILES: CC(=O)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C11H8Br3N3O/c1-6(18)15-7-2-4-8(5-3-7)17-11(14)9(12)10(13)16-17/h2-5H,1H3,(H,15,18)
• InChIKey: DZICNBSUYWZUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(tribromo-1H-pyrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(tribromopyrazol-1-yl)phenyl]acetamide
• Synonyms: N1-[4-(3,4,5-tribromo-1H-pyrazol-1-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD00117478
• PubChem SID: 162043788
• PubChem CID: 2774593

CALCULATED PROPERTIES

• Acid pKa: 15.514811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.50891
• LogD (pH = 7.4): 3.5089102
• Log P: 3.5089102
• Molar Refractivity: 82.7753 cm^3
• Polarizability: 31.28339 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true