(E)-N-{[4-(1H-pyrazol-1-yl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 254025
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1(nccc1)c1ccc(/C=N/O)cc1
• Canonical SMILES: O/N=C/c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H9N3O/c14-12-8-9-2-4-10(5-3-9)13-7-1-6-11-13/h1-8,14H/b12-8+
• InChIKey: HKBDXDPAXSDIBA-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(1H-pyrazol-1-yl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[4-(pyrazol-1-yl)phenyl]methylidene}hydroxylamine
• Synonyms: 4-(1H-pyrazol-1-yl)benzaldehyde oxime

Database IDs

• MDL Number: MFCD09403774
• PubChem SID: 164309935
• PubChem CID: 42940866

CALCULATED PROPERTIES

• Acid pKa: 8.9435625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.780258
• LogD (pH = 7.4): 1.7688235
• Log P: 1.7810465
• Molar Refractivity: 54.8254 cm^3
• Polarizability: 20.651604 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%