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

• ChemBase ID: 265674
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1(cn(nc1)C)/C(=N\O)/C
• Canonical SMILES: O/N=C(\c1cnn(c1)C)/C
• InChI: InChI=1S/C6H9N3O/c1-5(8-10)6-3-7-9(2)4-6/h3-4,10H,1-2H3/b8-5-
• InChIKey: NMPHMNPSFXFAKB-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705821
• PubChem SID: 164321584
• PubChem CID: 47002481

CALCULATED PROPERTIES

• Acid pKa: 9.68106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.031875856
• LogD (pH = 7.4): -0.03402719
• Log P: -0.03176682
• Molar Refractivity: 49.1859 cm^3
• Polarizability: 14.014996 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.727

Product Information

• Purity: 95%