3-chloro-2-(propan-2-yl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

• ChemBase ID: 121282
• Molecular Formular: C8H9ClN4O
• Molecular Mass: 212.63626
• Monoisotopic Mass: 212.04648861
• SMILES: c12n(nc(c1Cl)C(C)C)cn[nH]c2=O
• Canonical SMILES: CC(c1nn2c(c1Cl)c(=O)[nH]nc2)C
• InChI: InChI=1S/C8H9ClN4O/c1-4(2)6-5(9)7-8(14)11-10-3-13(7)12-6/h3-4H,1-2H3,(H,11,14)
• InChIKey: KIUPXKAJNCDDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(propan-2-yl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
• IUPAC Traditional name: 3-chloro-2-isopropyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
• Synonyms: 9-chloro-8-isopropylpyrazolo[1,5-d][1,2,4]triazinone

Database IDs

• PubChem SID: 162215635
• PubChem CID: 71308088

CALCULATED PROPERTIES

• Acid pKa: 9.837379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8091347
• LogD (pH = 7.4): 0.8077498
• Log P: 0.8091524
• Molar Refractivity: 63.1508 cm^3
• Polarizability: 19.308521 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true