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

• ChemBase ID: 84534
• Molecular Formular: C4H5BrN4O
• Molecular Mass: 205.0127
• Monoisotopic Mass: 203.9646728
• SMILES: n1c(c(c[nH]1)Br)/C(=N/O)/N
• Canonical SMILES: N/C(=N\O)/c1n[nH]cc1Br
• InChI: InChI=1S/C4H5BrN4O/c5-2-1-7-8-3(2)4(6)9-10/h1,10H,(H2,6,9)(H,7,8)
• InChIKey: VUTNQBYDDJNENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N'-hydroxy-1H-pyrazole-3-carboximidamide
• IUPAC Traditional name: 4-bromo-N'-hydroxy-1H-pyrazole-3-carboximidamide
• Synonyms: 4-bromo-N'-hydroxy-1H-pyrazole-3-carboximidamide

Database IDs

• MDL Number: MFCD00663260
• PubChem SID: 162071650
• PubChem CID: 5905708

CALCULATED PROPERTIES

• Acid pKa: 8.364202
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34867913
• LogD (pH = 7.4): 0.30470634
• Log P: 0.34931952
• Molar Refractivity: 40.0184 cm^3
• Polarizability: 14.688388 Å^3
• Polar Surface Area: 87.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true