(Z)-N-[1-(3-methyl-1-propyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine

• ChemBase ID: 122263
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(c(nn(c1)CCC)C)/C(=N\O)/C
• Canonical SMILES: CCCn1nc(c(c1)/C(=N\O)/C)C
• InChI: InChI=1S/C9H15N3O/c1-4-5-12-6-9(7(2)10-12)8(3)11-13/h6,13H,4-5H2,1-3H3/b11-8-
• InChIKey: XBWYVPGMSQEDCQ-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(3-methyl-1-propyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(3-methyl-1-propylpyrazol-4-yl)ethylidene]hydroxylamine
• Synonyms: (Z)-1-(3-methyl-1-propyl-1H-pyrazol-4-yl)ethanone oxime

Database IDs

• PubChem SID: 162216616
• PubChem CID: 16394855

CALCULATED PROPERTIES

• Acid pKa: 9.896359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9784947
• LogD (pH = 7.4): 0.9775493
• Log P: 0.9789337
• Molar Refractivity: 63.05 cm^3
• Polarizability: 19.440104 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true