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

• ChemBase ID: 79022
• Molecular Formular: C16H9Br3ClN3O
• Molecular Mass: 534.42716
• Monoisotopic Mass: 530.7984256
• SMILES: n1(c2ccc(cc2)NC(=O)c2ccc(cc2)Cl)c(c(c(n1)Br)Br)Br
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C16H9Br3ClN3O/c17-13-14(18)22-23(15(13)19)12-7-5-11(6-8-12)21-16(24)9-1-3-10(20)4-2-9/h1-8H,(H,21,24)
• InChIKey: CYKQFHFIZMDYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00106038
• PubChem SID: 162043785
• PubChem CID: 2774587

CALCULATED PROPERTIES

• Acid pKa: 12.176826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.967129
• LogD (pH = 7.4): 5.967122
• Log P: 5.967129
• Molar Refractivity: 108.2506 cm^3
• Polarizability: 40.744396 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false