Novel pyranopyrazoles: Synthesis and theoretical studies

Ahmed A. Al-Amiery, Redah I. Al-Bayati, Fouad M. Saed, Wassan B. Ali, Abdul Amir H. Kadhum, Abu Bakar Mohamad

Research output: Contribution to journalArticle

15 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)10377-10389
Number of pages13
JournalMolecules
Volume17
Issue number9
DOIs
Publication statusPublished - Sep 2012

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Benzoates
Molecular Structure
Urea
Theoretical Models
Nuclear magnetic resonance
Orbital calculations
nuclear magnetic resonance
Molecular orbitals
synthesis
ureas
Molecular structure
Density functional theory
molecular orbitals
molecular structure
density functional theory
orbitals
Atoms
Geometry
geometry
atoms

Keywords

  • Atomic charges
  • DFT
  • Ethylenediamine
  • LUMO
  • Pyranopyrazoles

ASJC Scopus subject areas

  • Organic Chemistry
  • Medicine(all)

Cite this

Novel pyranopyrazoles : Synthesis and theoretical studies. / Al-Amiery, Ahmed A.; Al-Bayati, Redah I.; Saed, Fouad M.; Ali, Wassan B.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar.

In: Molecules, Vol. 17, No. 9, 09.2012, p. 10377-10389.

Research output: Contribution to journalArticle

Al-Amiery, AA, Al-Bayati, RI, Saed, FM, Ali, WB, Kadhum, AAH & Mohamad, AB 2012, 'Novel pyranopyrazoles: Synthesis and theoretical studies', Molecules, vol. 17, no. 9, pp. 10377-10389. https://doi.org/10.3390/molecules170910377
Al-Amiery, Ahmed A. ; Al-Bayati, Redah I. ; Saed, Fouad M. ; Ali, Wassan B. ; Kadhum, Abdul Amir H. ; Mohamad, Abu Bakar. / Novel pyranopyrazoles : Synthesis and theoretical studies. In: Molecules. 2012 ; Vol. 17, No. 9. pp. 10377-10389.
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