3-bromo-2-methyl-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

• ChemBase ID: 120763
• Molecular Formular: C6H5BrN4O
• Molecular Mass: 229.0341
• Monoisotopic Mass: 227.9646728
• SMILES: c12n(nc(c1Br)C)cn[nH]c2=O
• Canonical SMILES: Cc1nn2c(c1Br)c(=O)[nH]nc2
• InChI: InChI=1S/C6H5BrN4O/c1-3-4(7)5-6(12)9-8-2-11(5)10-3/h2H,1H3,(H,9,12)
• InChIKey: YMGNTUGBBSRJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyl-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
• IUPAC Traditional name: 3-bromo-2-methyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
• Synonyms: 9-bromo-8-methylpyrazolo[1,5-d][1,2,4]triazinone

Database IDs

• PubChem SID: 162215116
• PubChem CID: 50739486

CALCULATED PROPERTIES

• Acid pKa: 9.7456045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26968366
• LogD (pH = 7.4): -0.2713936
• Log P: -0.26966178
• Molar Refractivity: 56.7674 cm^3
• Polarizability: 16.746275 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true