(E)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-ylidene]hydroxylamine

• ChemBase ID: 259908
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(nc(cc1C)C)C/C(=N/O)/C
• Canonical SMILES: O/N=C(/Cn1nc(cc1C)C)\C
• InChI: InChI=1S/C8H13N3O/c1-6-4-8(3)11(9-6)5-7(2)10-12/h4,12H,5H2,1-3H3/b10-7+
• InChIKey: SMSZXJUIBZVLLN-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-ylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine
• Synonyms: (E)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-ylidene]hydroxylamine

Database IDs

• MDL Number: MFCD12197064
• PubChem SID: 164315818
• PubChem CID: 42962772

CALCULATED PROPERTIES

• Acid pKa: 8.903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5461278
• LogD (pH = 7.4): 0.535666
• Log P: 0.54912597
• Molar Refractivity: 58.16 cm^3
• Polarizability: 17.614016 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%