Pyrazolo[1,5-a]pyrimidines. A combined multinuclear magnetic resonance (1H, 13C, 15N, 19F) and DFT approach to their structural assignment |
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| Authors: | Sanz Dionisia Claramunt Rosa M Saini Anil Kumar Vinod Aggarwal Ranjana Singh Shiv P Alkorta Ibon Elguero José |
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| Institution: | Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain. dsanz@ccia.uned.es |
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| Abstract: | Multinuclear magnetic resonance spectroscopy together with GIAO-DFT calculations allowed establishment of the structure of the products obtained by condensation of 3(5)-amino-4-phenyl-1H-pyrazole and beta-dicarbonyl compounds bearing a trifluoromethyl group. They are 3-phenyl-5-(R)-7-trifluoromethylpyrazolo1,5-a]pyrimidines. |
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| Keywords: | NMR 1H 13C 15N 19F pyrazolo[1 5‐a]pyrimidines regioisomerism GIAO DFT |
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