3-bromo-2-(2-methylpropyl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

• ChemBase ID: 121240
• Molecular Formular: C9H11BrN4O
• Molecular Mass: 271.11384
• Monoisotopic Mass: 270.01162299
• SMILES: c12n(nc(c1Br)CC(C)C)cn[nH]c2=O
• Canonical SMILES: CC(Cc1nn2c(c1Br)c(=O)[nH]nc2)C
• InChI: InChI=1S/C9H11BrN4O/c1-5(2)3-6-7(10)8-9(15)12-11-4-14(8)13-6/h4-5H,3H2,1-2H3,(H,12,15)
• InChIKey: RLQMTPOOENNZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215593
• PubChem CID: 60175338

CALCULATED PROPERTIES

• Acid pKa: 9.735899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1624395
• LogD (pH = 7.4): 1.160691
• Log P: 1.1624619
• Molar Refractivity: 70.5439 cm^3
• Polarizability: 22.11306 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true