676581-54-7

Basic information

• Product Name: 5-(4-BROMOPHENYL)-2-METHYL-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE
• Synonyms: 5-(4-BROMOPHENYL)-2-METHYL-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE;TOSLAB 863612
• CAS NO: 676581-54-7
• Molecular Formula: C₁₄H₉BrF₃N₃
• Molecular Weight: 356.14
• Mol File: 676581-54-7.mol
• Article Data: 2

Chemical Properties

• Appearance: /
• CAS DataBase Reference: 5-(4-BROMOPHENYL)-2-METHYL-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE(CAS DataBase Reference)
• NIST Chemistry Reference: 5-(4-BROMOPHENYL)-2-METHYL-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE(676581-54-7)
• EPA Substance Registry System: 5-(4-BROMOPHENYL)-2-METHYL-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDINE(676581-54-7)

Safety Data

• Hazardous Substances Data: 676581-54-7(Hazardous Substances Data)

Upstream product

• 31230-17-8 3-methyl-5-aminopyrazole 

Relevant articles and documents

Structural studies of 2-methyl-7-substituted pyrazolo[1,5-a]pyrimidines

Six pyrazolo[1,5-a]pyrimidines bearing a 7-trifluoromethyl (three compounds), a 7-trichloromethyl (two compounds), and a 7-ethoxycarbonyl (one compound) have been structurally characterized. The new X-ray structures of 2-methyl-5-(p-bromophenyl)-7-trifluoromethylpyrazolo[1,5-a]pyrimidine (3) and 2-methyl-7-trichloromethylpyrazolo[1,5-a]pyrimidine (4) are reported. The combined use of GIAO/B3LYP/6-311++G(d,p) calculations with NMR spectroscopy in solution and in the solid state allows to establish some general rules that can be useful for characterizing related compounds. Compounds 3 and 4 present in the solid-state interesting intra- and intermolecular halogen bonds.