N-[(4-chlorophenyl)methylidene]-4-(tribromo-1H-pyrazol-1-yl)aniline

• ChemBase ID: 79020
• Molecular Formular: C16H9Br3ClN3
• Molecular Mass: 518.42776
• Monoisotopic Mass: 514.80351098
• SMILES: n1(c2ccc(cc2)/N=C/c2ccc(cc2)Cl)c(c(c(n1)Br)Br)Br
• Canonical SMILES: Clc1ccc(cc1)/C=N/c1ccc(cc1)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C16H9Br3ClN3/c17-14-15(18)22-23(16(14)19)13-7-5-12(6-8-13)21-9-10-1-3-11(20)4-2-10/h1-9H
• InChIKey: JOKIDADPMPAPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methylidene]-4-(tribromo-1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: N-[(4-chlorophenyl)methylidene]-4-(tribromopyrazol-1-yl)aniline
• Synonyms: N1-(4-chlorobenzylidene)-4-(3,4,5-tribromo-1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD00117475
• PubChem SID: 162043783
• PubChem CID: 2774583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.7466846
• LogD (pH = 7.4): 6.7494698
• Log P: 6.7495055
• Molar Refractivity: 108.0467 cm^3
• Polarizability: 40.14841 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false