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

• ChemBase ID: 95743
• Molecular Formular: C13H11ClF3N3
• Molecular Mass: 301.6947496
• Monoisotopic Mass: 301.05935971
• SMILES: n1c(c(c(n1C)Cl)/C=N/c1ccc(cc1)C)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)/N=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H11ClF3N3/c1-8-3-5-9(6-4-8)18-7-10-11(13(15,16)17)19-20(2)12(10)14/h3-7H,1-2H3
• InChIKey: GWUMFKNZALDMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00219054
• PubChem SID: 162082392
• PubChem CID: 2780322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.371535
• LogD (pH = 7.4): 4.3715425
• Log P: 4.3715425
• Molar Refractivity: 85.7398 cm^3
• Polarizability: 25.896643 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true