(E)-N-{[3-(1H-pyrazol-1-yl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 42860
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1(nccc1)c1cc(/C=N/O)ccc1
• Canonical SMILES: O/N=C/c1cccc(c1)n1cccn1
• InChI: InChI=1S/C10H9N3O/c14-12-8-9-3-1-4-10(7-9)13-6-2-5-11-13/h1-8,14H/b12-8+
• InChIKey: HKDKCFOJVTVDLF-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-(1H-pyrazol-1-yl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-(pyrazol-1-yl)phenyl]methylidene}hydroxylamine
• Synonyms: 3-(1H-Pyrazol-1-yl)benzenecarbaldehyde oxime

Database IDs

• MDL Number: MFCD09152715
• PubChem SID: 162047623
• PubChem CID: 24213759

CALCULATED PROPERTIES

• Acid pKa: 8.374199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7799101
• LogD (pH = 7.4): 1.7373722
• Log P: 1.7810465
• Molar Refractivity: 54.8254 cm^3
• Polarizability: 20.651934 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%