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

• ChemBase ID: 256177
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1([nH]ncc1)/C(=N/O)/C
• Canonical SMILES: C/C(=N\O)/c1ccn[nH]1
• InChI: InChI=1S/C5H7N3O/c1-4(8-9)5-2-3-6-7-5/h2-3,9H,1H3,(H,6,7)/b8-4+
• InChIKey: BHVNLJSTCFLIAI-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(1H-pyrazol-5-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(2H-pyrazol-3-yl)ethylidene]hydroxylamine
• Synonyms: (1E)-1-(1H-pyrazol-5-yl)ethanone oxime

Database IDs

• MDL Number: MFCD10686791
• PubChem SID: 164312087
• PubChem CID: 43810617

CALCULATED PROPERTIES

• Acid pKa: 10.279838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23552531
• LogD (pH = 7.4): -0.23600382
• Log P: -0.23544176
• Molar Refractivity: 33.8474 cm^3
• Polarizability: 12.263844 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%