(E)-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethylidene]hydroxylamine

• ChemBase ID: 254135
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: c1(c(n(nc1)C)C)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1cnn(c1C)C)\C
• InChI: InChI=1S/C7H11N3O/c1-5(9-11)7-4-8-10(3)6(7)2/h4,11H,1-3H3/b9-5+
• InChIKey: QESYGHRTVFHGAW-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802073
• PubChem SID: 164310045
• PubChem CID: 42941776

CALCULATED PROPERTIES

• Polarizability: 15.77116 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.014846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16759351
• LogD (pH = 7.4): 0.16674261
• Log P: 0.1677945
• Molar Refractivity: 54.3356 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.129

Product Information

• Purity: 95%