3-bromo-5,7-dimethyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase ID: 312108
• Molecular Formular: C8H8BrN3O
• Molecular Mass: 242.07262
• Monoisotopic Mass: 240.98507389
• SMILES: c12n([nH]c(=O)c1Br)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(Br)c(=O)[nH]2
• InChI: InChI=1S/C8H8BrN3O/c1-4-3-5(2)12-7(10-4)6(9)8(13)11-12/h3H,1-2H3,(H,11,13)
• InChIKey: SPPBIAXRTZOZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5,7-dimethyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC Traditional name: 3-bromo-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
• Synonyms: 3-bromo-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2(1H)-one

Database IDs

• CAS Number: 66383-54-8
• MDL Number: MFCD00501929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47755945
• LogD (pH = 7.4): -0.1990815
• Log P: 0.6937997
• Molar Refractivity: 63.8817 cm^3
• Polarizability: 19.486238 Å^3
• Polar Surface Area: 44.7 Å^2