(E)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine

• ChemBase ID: 120981
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: c1(c(nn(c1C)C)C)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1c(C)nn(c1C)C)\C
• InChI: InChI=1S/C8H13N3O/c1-5-8(6(2)10-12)7(3)11(4)9-5/h12H,1-4H3/b10-6+
• InChIKey: ILRRUIZMBUAUSN-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine
• Synonyms: (E)-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanone oxime

Database IDs

• PubChem SID: 162215334
• PubChem CID: 50739480

CALCULATED PROPERTIES

• Acid pKa: 10.026413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2979561
• LogD (pH = 7.4): 0.29812554
• Log P: 0.29916468
• Molar Refractivity: 58.9271 cm^3
• Polarizability: 17.527456 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true