[(4-bromo-1H-pyrazol-3-yl)methylidene](methoxy)amine

• ChemBase ID: 84529
• Molecular Formular: C5H6BrN3O
• Molecular Mass: 204.02464
• Monoisotopic Mass: 202.96942383
• SMILES: n1c(c(c[nH]1)Br)/C=N/OC
• Canonical SMILES: CO/N=C/c1n[nH]cc1Br
• InChI: InChI=1S/C5H6BrN3O/c1-10-8-3-5-4(6)2-7-9-5/h2-3H,1H3,(H,7,9)
• InChIKey: SSHJCTXKCIXDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromo-1H-pyrazol-3-yl)methylidene](methoxy)amine
• IUPAC Traditional name: [(4-bromo-1H-pyrazol-3-yl)methylidene](methoxy)amine
• Synonyms: 4-bromo-1H-pyrazole-3-carboxaldehyde O3-methyloxime

Database IDs

• MDL Number: MFCD00105083
• PubChem SID: 162071645
• PubChem CID: 5709590

CALCULATED PROPERTIES

• Acid pKa: 13.0155945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8206407
• LogD (pH = 7.4): 1.820667
• Log P: 1.8206683
• Molar Refractivity: 41.871 cm^3
• Polarizability: 15.290938 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true