3-imino-4-[(E)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]-3H-pyrazol-5-amine

• ChemBase ID: 6274
• Molecular Formular: C10H7F3N6
• Molecular Mass: 268.1979896
• Monoisotopic Mass: 268.06842891
• SMILES: FC(F)(F)c1ccccc1/N=N/C1=C(N)N=NC1=N
• Canonical SMILES: NC1=C(/N=N/c2ccccc2C(F)(F)F)C(=N)N=N1
• InChI: InChI=1S/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8?,17-16+
• InChIKey: KJHMEAOMPGLBTJ-KGQVPBNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-imino-4-[(E)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]-3H-pyrazol-5-amine
• IUPAC Traditional name: 5-imino-4-[(E)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]pyrazol-3-amine
• Synonyms: 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE

Database IDs

• PubChem SID: 162103357
• PubChem CID: 11840992

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0170422
• LogD (pH = 7.4): 2.0170531
• Log P: 2.0170531
• Molar Refractivity: 83.4997 cm^3
• Polarizability: 21.440893 Å^3
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.04
• LOG S: -4.31
• Solubility (Water): 1.32e-02 g/l

DETAILS

DrugBank - DB08671

Drug information: experimental