4-bromo-N'-hydroxy-1-methyl-1H-pyrazole-3-carboximidamide

• ChemBase ID: 73875
• Molecular Formular: C5H7BrN4O
• Molecular Mass: 219.03928
• Monoisotopic Mass: 217.98032286
• SMILES: n1c(/C(=N/O)/N)c(cn1C)Br
• Canonical SMILES: Cn1cc(c(n1)/C(=N/O)/N)Br
• InChI: InChI=1S/C5H7BrN4O/c1-10-2-3(6)4(8-10)5(7)9-11/h2,11H,1H3,(H2,7,9)
• InChIKey: BTHNJNKFWJQYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N'-hydroxy-1-methyl-1H-pyrazole-3-carboximidamide
• IUPAC Traditional name: 4-bromo-N'-hydroxy-1-methylpyrazole-3-carboximidamide
• Synonyms: 4-Bromo-1-methylpyrazole-3-carboxamidoxime 95%

Database IDs

• MDL Number: MFCD00831610
• PubChem SID: 162038794
• PubChem CID: 5934906

CALCULATED PROPERTIES

• Acid pKa: 8.496442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4725298
• LogD (pH = 7.4): 0.43966195
• Log P: 0.47299558
• Molar Refractivity: 55.2344 cm^3
• Polarizability: 16.396029 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184°C

Safety Information

• Storage Warning: Irritant