Novel Pyranopyrazoles: Synthesis and Theoretical Studies

被引：24

作者：

Al-Amiery, Ahmed A. ^{[1
,2
]}

Al-Bayati, Redah I. ^{[3
]}

Saed, Fouad M. ^{[3
]}

Ali, Wassan B. ^{[3
]}

Kadhum, Abdul Amir H. ^{[2
]}

Mohamad, Abu Bakar ^{[2
]}

机构：

[1] Univ Technol Baghdad, Dept Appl Sci, Div Appl Chem, Baghdad 10001, Iraq

[2] Univ Kebangsaan Malaysia, Dept Chem & Proc Engn, Bangi 43000, Selangor, Malaysia

[3] Al Mustansirya Univ, Coll Sci Dept, Dept Chem, Baghdad 10001, Iraq

来源：

MOLECULES | 2012年 / 17卷 / 09期

关键词：

atomic charges; DFT; ethylenediamine; LUMO; pyranopyrazoles; ANTIOXIDANT ACTIVITIES; ANTITUMOR-ACTIVITY; DERIVATIVES; ANTIFUNGAL; ANALOGS; DESIGN;

D O I：

10.3390/molecules170910377

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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, H-1-NMR and C-13-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.

引用

页码：10377 / 10389

页数：13

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