(Z)-N-[1-(5-methyl-1-propyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine

• ChemBase ID: 122264
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(c(n(nc1)CCC)C)/C(=N\O)/C
• Canonical SMILES: Cc1c(cnn1CCC)/C(=N\O)/C
• InChI: InChI=1S/C9H15N3O/c1-4-5-12-8(3)9(6-10-12)7(2)11-13/h6,13H,4-5H2,1-3H3/b11-7-
• InChIKey: QYXVMXMVGPIMIW-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(5-methyl-1-propyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(5-methyl-1-propyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine
• Synonyms: (Z)-1-(5-methyl-1-propyl-1H-pyrazol-4-yl)ethanone oxime

Database IDs

• PubChem SID: 162216617
• PubChem CID: 16394856

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.195507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0468878
• LogD (pH = 7.4): 1.046429
• Log P: 1.0471249
• Molar Refractivity: 63.6082 cm^3
• Polarizability: 19.441528 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3