3-bromo-7-(furan-2-yl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 289028
• Molecular Formular: C12H10BrN3O
• Molecular Mass: 292.1313
• Monoisotopic Mass: 291.00072396
• SMILES: Cc1nc2c(Br)c(C)nn2c(c2ccco2)c1
• Canonical SMILES: Cc1cc(c2ccco2)n2c(n1)c(Br)c(n2)C
• InChI: InChI=1S/C12H10BrN3O/c1-7-6-9(10-4-3-5-17-10)16-12(14-7)11(13)8(2)15-16/h3-6H,1-2H3
• InChIKey: IANLISVFKHVKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-(furan-2-yl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 3-bromo-7-(furan-2-yl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 3-Bromo-7-(furan-2-yl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 1263285-84-2
• MDL Number: MFCD12924858
• PubChem SID: 180674559
• PubChem CID: 46835545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3118825
• LogD (pH = 7.4): 2.311938
• Log P: 2.3119388
• Molar Refractivity: 77.984 cm^3
• Polarizability: 26.511501 Å^3
• Polar Surface Area: 43.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%