(E)-N'-hydroxy-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide

• ChemBase ID: 799536
• Molecular Formular: C6H7F3N4O
• Molecular Mass: 208.1411896
• Monoisotopic Mass: 208.05719552
• SMILES: C(/C(=N\O)/N)n1nc(cc1)C(F)(F)F
• Canonical SMILES: O/N=C(\Cn1ccc(n1)C(F)(F)F)/N
• InChI: InChI=1S/C6H7F3N4O/c7-6(8,9)4-1-2-13(11-4)3-5(10)12-14/h1-2,14H,3H2,(H2,10,12)
• InChIKey: AIGOOXOWJUXXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanimidamide
• Synonyms: (E)-N'-hydroxy-2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetimidamide

Database IDs

• CAS Number: 925252-82-0Z

CALCULATED PROPERTIES

• Acid pKa: 8.590418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2604598
• LogD (pH = 7.4): 0.3516807
• Log P: 0.40249184
• Molar Refractivity: 52.4137 cm^3
• Polarizability: 14.866307 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%