N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]hydroxylamine

• ChemBase ID: 81505
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: n1(c(c(c(n1)C)/C=N/O)Cl)C
• Canonical SMILES: O/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C6H8ClN3O/c1-4-5(3-8-11)6(7)10(2)9-4/h3,11H,1-2H3
• InChIKey: SQVKQHOYAXLRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine
• Synonyms: 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carboxaldehyde oxime; N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]hydroxylamine

Database IDs

• MDL Number: MFCD00121970
• PubChem SID: 162068624
• PubChem CID: 9579777

CALCULATED PROPERTIES

• Acid pKa: 7.760919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5709437
• LogD (pH = 7.4): 0.41722506
• Log P: 0.5735135
• Molar Refractivity: 54.7645 cm^3
• Polarizability: 15.920715 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.079

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%