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Molecules 2012, 17(9), 10377-10389; doi:10.3390/molecules170910377
Article

Novel Pyranopyrazoles: Synthesis and Theoretical Studies

1,2,* , 3, 3, 3, 2 and 2
1 Applied Chemistry Division, Applied Science Department, University of Technology (UOT), Baghdad 10001, Iraq 2 Department of Chemical & Process Engineering, University of Kebangsaan Malaysia (UKM), Bangi, Selangor 43000, Malaysia 3 Chemistry Department, College of Science Department, Al-Mustansirya University, Baghdad 10001, Iraq
* Author to whom correspondence should be addressed.
Received: 21 July 2012 / Revised: 8 August 2012 / Accepted: 10 August 2012 / Published: 30 August 2012
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Abstract

A series of pyranopyrazoles, namely, 7-(2-aminoethyl)-3,4-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one (2), (Z)-3,4-dimethyl-1-(4-((4-nitrobenzylidene)amino)phenyl)pyrano[2,3-c]pyrazol-6(1H)-one (5), 1-(4-(3,4-dimethyl-6-oxopyrano[2,3-c]pyrazol-1(6H)-yl)phenyl)-3-(naphthalen-1-yl)urea (6), (Z)-ethyl 4-((3,4-dimethyl-6-oxo-1,6-dihydropyrano[2,3-c]pyrazol-5-yl)diazenyl)benzoate (8) and 3,4-dimethyl-N-(naphthalen-1-yl)-6-oxopyrano[2,3-c]pyrazole-1(6H)-carboxamide (9) were synthesized and characterized by means of their UV-VIS, FT-IR, 1H-NMR and 13C-NMR spectral data. Density Functional Theory calculations of the synthesized pyranopyrazoles were performed using molecular structures with optimized geometries. Molecular orbital calculations have provided detail description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.
Keywords: atomic charges; DFT; ethylenediamine; LUMO; pyranopyrazoles atomic charges; DFT; ethylenediamine; LUMO; pyranopyrazoles
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Al-Amiery, A.A.; Al-Bayati, R.I.; Saed, F.M.; Ali, W.B.; Kadhum, A.A.H.; Mohamad, A.B. Novel Pyranopyrazoles: Synthesis and Theoretical Studies. Molecules 2012, 17, 10377-10389.

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