(E)-N-(1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}ethylidene)hydroxylamine

• ChemBase ID: 254132
• Molecular Formular: C12H11F3N4O
• Molecular Mass: 284.2371496
• Monoisotopic Mass: 284.08849565
• SMILES: n1(c(c(cn1)/C(=N/O)/C)C)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: O/N=C(/c1cnn(c1C)c1ccc(cn1)C(F)(F)F)\C
• InChI: InChI=1S/C12H11F3N4O/c1-7(18-20)10-6-17-19(8(10)2)11-4-3-9(5-16-11)12(13,14)15/h3-6,20H,1-2H3/b18-7+
• InChIKey: BCPJIJAWQBVCDI-CNHKJKLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}ethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl}ethylidene)hydroxylamine
• Synonyms: 1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}ethanone oxime

Database IDs

• MDL Number: MFCD09802070
• PubChem SID: 164310042
• PubChem CID: 42941775

CALCULATED PROPERTIES

• Acid pKa: 9.565123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.080308
• LogD (pH = 7.4): 2.0774388
• Log P: 2.0803866
• Molar Refractivity: 67.9242 cm^3
• Polarizability: 23.935965 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.073

Product Information

• Purity: 95%