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

• ChemBase ID: 84523
• Molecular Formular: C4H4ClN3O
• Molecular Mass: 145.54706
• Monoisotopic Mass: 145.00428944
• SMILES: n1c(c(c[nH]1)Cl)/C=N/O
• Canonical SMILES: O/N=C/c1n[nH]cc1Cl
• InChI: InChI=1S/C4H4ClN3O/c5-3-1-6-8-4(3)2-7-9/h1-2,9H,(H,6,8)
• InChIKey: HZLAAICWYRTIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00663259
• PubChem SID: 162071639
• PubChem CID: 5936961

CALCULATED PROPERTIES

• Acid pKa: 6.5884976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2400639
• LogD (pH = 7.4): 0.41190672
• Log P: 1.2779998
• Molar Refractivity: 34.5707 cm^3
• Polarizability: 12.43847 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true