4-chloro-N-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}aniline

• ChemBase ID: 95741
• Molecular Formular: C12H8Cl2F3N3
• Molecular Mass: 322.1132296
• Monoisotopic Mass: 321.00473729
• SMILES: n1c(c(c(n1C)Cl)/C=N/c1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)/N=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H8Cl2F3N3/c1-20-11(14)9(10(19-20)12(15,16)17)6-18-8-4-2-7(13)3-5-8/h2-6H,1H3
• InChIKey: YCYAOOQESBNWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}aniline
• IUPAC Traditional name: 4-chloro-N-{[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene}aniline
• Synonyms: N1-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}-4-chloroaniline

Database IDs

• MDL Number: MFCD00219053
• PubChem SID: 162082390
• PubChem CID: 2780321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4621634
• LogD (pH = 7.4): 4.4621654
• Log P: 4.462166
• Molar Refractivity: 85.5034 cm^3
• Polarizability: 26.140654 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true