{amino[4-(trifluoromethyl)phenyl]methylidene}amino 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 95752
• Molecular Formular: C14H9ClF6N4O2
• Molecular Mass: 414.6902792
• Monoisotopic Mass: 414.03182255
• SMILES: n1c(c(c(n1C)Cl)C(=O)O/N=C(/c1ccc(cc1)C(F)(F)F)\N)C(F)(F)F
• Canonical SMILES: N/C(=N\OC(=O)c1c(Cl)n(nc1C(F)(F)F)C)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9ClF6N4O2/c1-25-10(15)8(9(23-25)14(19,20)21)12(26)27-24-11(22)6-2-4-7(5-3-6)13(16,17)18/h2-5H,1H3,(H2,22,24)
• InChIKey: JBPZTNGNBOXGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[4-(trifluoromethyl)phenyl]methylidene}amino 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: {amino[4-(trifluoromethyl)phenyl]methylidene}amino 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: O1-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}-4-(trifluoromethyl)benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00219059
• PubChem SID: 162082401
• PubChem CID: 9582290

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9683535
• LogD (pH = 7.4): 3.9759648
• Log P: 3.9760625
• Molar Refractivity: 94.1869 cm^3
• Polarizability: 29.68768 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true