(E)-N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene}hydroxylamine

• ChemBase ID: 57607
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: [nH]1cc(c(n1)c1ccc(cc1)Cl)/C=N/O
• Canonical SMILES: O/N=C/c1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClN3O/c11-9-3-1-7(2-4-9)10-8(6-13-15)5-12-14-10/h1-6,15H,(H,12,14)/b13-6+
• InChIKey: YTQVKWAXAMQQNU-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methylidene}hydroxylamine
• Synonyms: 3-(4-Chlorophenyl)-1H-pyrazole-4-carbaldehyde oxime

Database IDs

• MDL Number: MFCD13248700
• PubChem SID: 162062370
• PubChem CID: 46318262

CALCULATED PROPERTIES

• Acid pKa: 8.762614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6362033
• LogD (pH = 7.4): 2.6181612
• Log P: 2.6365323
• Molar Refractivity: 59.7201 cm^3
• Polarizability: 23.198576 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false