(E)-N-{[2-(1H-pyrazol-1-yl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 42865
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1(nccc1)c1c(/C=N/O)cccc1
• Canonical SMILES: O/N=C/c1ccccc1n1cccn1
• InChI: InChI=1S/C10H9N3O/c14-12-8-9-4-1-2-5-10(9)13-7-3-6-11-13/h1-8,14H/b12-8+
• InChIKey: MWWOVHKZIWVRCY-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[2-(1H-pyrazol-1-yl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[2-(pyrazol-1-yl)phenyl]methylidene}hydroxylamine
• Synonyms: 2-(1H-Pyrazol-1-yl)benzenecarbaldehyde oxime

Database IDs

• MDL Number: MFCD09152718
• PubChem SID: 162047628
• PubChem CID: 24213762

CALCULATED PROPERTIES

• Acid pKa: 8.139119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7796054
• LogD (pH = 7.4): 1.7086313
• Log P: 1.7810465
• Molar Refractivity: 54.8254 cm^3
• Polarizability: 20.655392 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 176 °C; 173-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%