Synthesis, spectroscopic characterization and quantum chemical computational studies on 1-acetyl-3,5-di(4-methylphenyl)-1H-pyrazole

İnkaya, Ersin; Di̇nçer, Muharrem; Korkusuz, Elif; Yıldırım, İsmail; Büyükgüngör, Orhan

doi:10.1016/j.molstruc.2012.06.013

Cited by 11 publications

(2 citation statements)

References 40 publications

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“…General Procedure for Synthesis of Compounds IV-1−IV-35. 47 Compound II (7 mmol) and 50 mL of tetrahydrofuran were sequentially added to a three-neck flask. Subsequently, triethylamine (11 mmol) and acid chloride III (11 mmol) were added to the system.…”

Section: ■ Materials and Methodsmentioning

confidence: 99%

Fragmenlt Recombination Design, Synthesis, and Safener Activity of Novel Ester-Substituted Pyrazole Derivatives

Lee

Gao

Zhang

et al. 2021

J. Agric. Food Chem.

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Fenoxaprop-p-ethyl (FE), a type of acetyl-CoA carboxylase (ACCase) inhibitor, has been extensively applied to a variety of crop plants. It can cause damage to wheat (Triticum aestivum) even resulting in the death of the crop. On the prerequisite of not reducing herbicidal efficiency on target weed species, herbicide safeners selectively protect crops from herbicide injury. Based on fragment splicing, a series of novel substituted pyrazole derivatives was designed to ultimately address the phytotoxicity to wheat caused by FE. The title compounds were synthesized in a one-pot way and characterized via infrared spectroscopy, 1 H nuclear magnetic resonance, 13 C nuclear magnetic resonance, and high-resolution mass spectrometry. The bioactivity assay proved that the FE phytotoxicity to wheat could be reduced by most of the title compounds. The molecular docking model indicated that compound IV-21 prevented fenoxaprop acid (FA) from reaching or acting with ACCase. The absorption, distribution, metabolism, excretion, and toxicity predictions demonstrated that compound IV-21 exhibited superior pharmacokinetic properties to the commercialized safener mefenpyr-diethyl. The current work revealed that a series of newly substituted pyrazole derivatives presented strong herbicide safener activity in wheat. This may serve as a potential candidate structure to contribute to the further protection of wheat from herbicide injury.

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Section: ■ Materials and Methodsmentioning

confidence: 99%

Fragmenlt Recombination Design, Synthesis, and Safener Activity of Novel Ester-Substituted Pyrazole Derivatives

Lee

Gao

Zhang

et al. 2021

J. Agric. Food Chem.

View full text Add to dashboard Cite

show abstract

“…These bands were determined at 1585 cm À1 in the literature [23] and calculated at 1529 cm À1 using B3LYP/6-31+G(d, p) methods. Also, the pyrazole ring have scissoring CAH 2 and twisting CAH 2 vibrational modes at 1403 and 1075 cm À1 in FT-IR spectrum.…”

Section: Vibrational Spectramentioning

confidence: 99%

A novel one-pot synthesis of heterocyclic compound (4-benzoyl-5-phenyl-2-(pyridin-2-yl)-3,3a-dihydropyrazolo[1,5-c]pyrimidin-7(6H)-one): Structural (X-ray and DFT) and spectroscopic (FT-IR, NMR, UV-Vis and Mass) characterization Studies

Özdemir

Sönmez

Şen

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Synthesis of [3,3′(4H,4′H)‐Bi‐2H‐1,3‐oxazine]‐4,4′‐diones and Their Hydrolysis

Korkusuz

Yıldırım

2013

Helvetica Chimica Acta

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The [3,3′(4H,4′H)‐bi‐2H‐1,3‐oxazine]‐4,4′‐diones 3a–3i were obtained by [2+4] cycloaddition reactions of furan‐2,3‐diones 1a–1c with aromatic aldazines 2a–2d (Scheme 1). So, new derivatives of bi‐2H‐1,3‐oxazines and their hydrolysis products, 3,5‐diaryl‐1H‐pyrazoles 4a–4c (Scheme 3), which are potential biologically active compounds, were synthesized for the first time.

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Synthesis, spectroscopic characterization and quantum chemical computational studies on 1-acetyl-3,5-di(4-methylphenyl)-1H-pyrazole

Cited by 11 publications

References 40 publications

Fragmenlt Recombination Design, Synthesis, and Safener Activity of Novel Ester-Substituted Pyrazole Derivatives

Fragmenlt Recombination Design, Synthesis, and Safener Activity of Novel Ester-Substituted Pyrazole Derivatives

A novel one-pot synthesis of heterocyclic compound (4-benzoyl-5-phenyl-2-(pyridin-2-yl)-3,3a-dihydropyrazolo[1,5-c]pyrimidin-7(6H)-one): Structural (X-ray and DFT) and spectroscopic (FT-IR, NMR, UV-Vis and Mass) characterization Studies

Synthesis of [3,3′(4H,4′H)‐Bi‐2H‐1,3‐oxazine]‐4,4′‐diones and Their Hydrolysis

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