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

• ChemBase ID: 79017
• Molecular Formular: C12H9Br3ClN3O
• Molecular Mass: 486.38436
• Monoisotopic Mass: 482.7984256
• SMILES: n1(c(c(c(n1)Br)Br)Br)CCNC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)NCCn1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C12H9Br3ClN3O/c13-9-10(14)18-19(11(9)15)6-5-17-12(20)7-1-3-8(16)4-2-7/h1-4H,5-6H2,(H,17,20)
• InChIKey: QMGGKWKRWZQMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00106037
• PubChem SID: 162043780
• PubChem CID: 2774581

CALCULATED PROPERTIES

• Acid pKa: 14.727417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0933228
• LogD (pH = 7.4): 4.093323
• Log P: 4.093323
• Molar Refractivity: 101.3229 cm^3
• Polarizability: 34.32106 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true