N-[2-(tribromo-1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 79016
• Molecular Formular: C12H10Br3N3O
• Molecular Mass: 451.9393
• Monoisotopic Mass: 448.83739796
• SMILES: n1(c(c(c(n1)Br)Br)Br)CCNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCCn1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C12H10Br3N3O/c13-9-10(14)17-18(11(9)15)7-6-16-12(19)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,19)
• InChIKey: QYZHCQLHAYMWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tribromo-1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: N-[2-(tribromopyrazol-1-yl)ethyl]benzamide
• Synonyms: N1-[2-(3,4,5-tribromo-1H-pyrazol-1-yl)ethyl]benzamide

Database IDs

• MDL Number: MFCD00117473
• PubChem SID: 162043779
• PubChem CID: 2774579

CALCULATED PROPERTIES

• Acid pKa: 14.9862585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.489278
• LogD (pH = 7.4): 3.4892786
• Log P: 3.4892786
• Molar Refractivity: 96.5181 cm^3
• Polarizability: 32.31244 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true