(Z)-N'-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethenimidamide

• ChemBase ID: 57609
• Molecular Formular: C7H9F3N4O
• Molecular Mass: 222.1677696
• Monoisotopic Mass: 222.07284559
• SMILES: n1n(c(cc1C(F)(F)F)C)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/Cn1nc(cc1C)C(F)(F)F)\N
• InChI: InChI=1S/C7H9F3N4O/c1-4-2-5(7(8,9)10)12-14(4)3-6(11)13-15/h2,15H,3H2,1H3,(H2,11,13)
• InChIKey: VHUCUWOMIIRBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethenimidamide
• Synonyms: (1Z)-N'-Hydroxy-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide

Database IDs

• MDL Number: MFCD08557063
• PubChem SID: 162062372
• PubChem CID: 19615416

CALCULATED PROPERTIES

• Log P: 0.60205317
• Molar Refractivity: 57.5634 cm^3
• Polarizability: 16.624554 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.700879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5976622
• LogD (pH = 7.4): 0.58048403

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false