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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
Received: 21 July 2012; in revised form: 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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MDPI and ACS Style

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.

AMA Style

Al-Amiery AA, Al-Bayati RI, Saed FM, Ali WB, Kadhum AAH, Mohamad AB. Novel Pyranopyrazoles: Synthesis and Theoretical Studies. Molecules. 2012; 17(9):10377-10389.

Chicago/Turabian Style

Al-Amiery, Ahmed A.; Al-Bayati, Redah I.; Saed, Fouad M.; Ali, Wassan B.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar. 2012. "Novel Pyranopyrazoles: Synthesis and Theoretical Studies." Molecules 17, no. 9: 10377-10389.



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