The Absolute Best Science Experiment for 3-Methylpyrazole

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Experimental and DFT studies on Hexacoordinated acyl(alkyl)and Pentacooordinated Hydroxyalkyl(phosphinite)erhodium(III). Catalytic Hydrolysis of Ammonia Borane

[Rh(nbd)Cl](2) (nbd=norbornadiene) reacts with quinoline-8-carbaldehyde (C9H6NCHO) and pyrazole (Hpz) affording, depending on Rh/Hpz ratio, acyl-alkyl [Rh(mu-Cl)(C9H6NCO)(Hpz)(sigma-C7H9)](2) (1) or [RhCl(C9H6NCO)(Hpz)(2)(sigma-norbornenyl)] (2), stereoselectively as confirmed by DFT calculations. Hydrogen bond between NH-pyrazole and O-acyl occurs. 1 and 2 react with diphenylphosphine oxide (SPO) giving 16e [RhCl(C9H6NC(nbyl))(Ph2PO)(Hpz)] (3) through SPO kappa(1)-P-coordination, C-C bond coupling between acyl and norbornenyl and outer-sphere O(P)-to-O(C) hydrogen transfer. 3 shows distorted trigonal bipyramidal structure with weak intramolecular (C)-OH…O(=P) and NH…Cl hydrogen bonds. DFT calculations indicate this 16e structure being favoured by sigma- and pi-type orbital multi-overlapping between pyrazole and both the OH…O and chlorine and by intermolecular forces in the crystal. Solutions of 3 contain an equilibrium between trigonal bipyramid and a square-planar pyramid with OH interacting with phosphoryl and NH, confirmed by DFT C-13 NMR calculations. 1 is very efficient homogeneous catalyst for H3N-BH3 hydrolysis to release hydrogen under air.

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Archives for Chemistry Experiments of 1453-58-3

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Synthesis, crystal structure, magnetic, photoluminescence and antibacterial properties of dinuclear Copper(II) complex

C{[Cu-2(pdc)(H(2)pdc)(H2O)(2))]center dot DMF}(n) (1), (H(3)pdc = pyrazole-3,5-dicarboxylic acid) has been synthesized and its structure was investigated by single-crystal X-ray diffraction analysis. The structure of compound 1 was characterized by FT-IR, TGA, PXRD and UV-Vis analysis. The magnetic and photoluminescence properties of 1 were also studied. X-ray diffraction analysis showed that the building blocks of 1 form a one-dimensional supramolecule due to the existence of intermolecular interactions such as hydrogen bonds and electrostatic interactions. Antibacterial activity of compound 1 was evaluated against gram-negative and gram-positive bacteria using the agar well diffusion method, OD600 assay and colony formation method. Compound 1 showed very good antibacterial activity in the liquid medium. (C) 2020 Elsevier B.V. All rights reserved.

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Estrogen Receptor 1 (ESR1) Agonist Induces Ovarian Differentiation and Aberrant Mullerian Duct Development in the Chinese Soft-shelled Turtle, Pelodiscus sinensis

Estrogens play critical roles in ovarian and reproductive organ development, but the molecular signaling pathways in non-mammalian vertebrates are not well understood. Studies of reptiles have indicated that administration of exogenous estrogens during embryonic development causes ovarian differentiation and presumptive male to female sex-reversal. The Chinese soft-shelled turtle, Pelodiscus sinensis, belongs to the family Trionychidae and exhibits genotypic sex determination system with ZZ/ZW sex chromosomes. In order to assess the role of estrogens and their signaling pathway on sex determination and differentiation, P sinensis eggs were given a single administration of endogenous estrogen,1713-estradiol (E2) or a synthetic estrogen receptor 1 (ESR1) agonist, 4,4′,4 ”-(4-propyl-[1H]-pyrazole-1,3,5-triyl) trisphenol (PPT) in ovo during gonadal differentiation, and the subsequent effects were examined during a final developmental stage prior to hatching. The administration of both E2 and PPT induced ovarian differentiation in genetic male embryos. Intriguingly, PPT but not E2 induced the Mullerian duct enlargement and aberrant glandular development. These data suggest that ovarian differentiation and reproductive tract anomalies induced by the exogenous estrogen exposure act through ESR1 in the Chinese soft-shelled turtles.

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1453-58-3, Name is 3-Methylpyrazole, molecular formula is C4H6N2, Recommanded Product: 1453-58-3, belongs to pyrazoles-derivatives compound, is a common compound. In a patnet, author is Punia, Suman, once mentioned the new application about 1453-58-3.

Facile synthesis, antimicrobial evaluation and molecular docking studies of pyrazole-imidazole-triazole hybrids

A series of eighteen pyrazole-imidazole-triazole hybrid (2-(4-((2-(substituted-1H-pyrazol-1-yl)-4-phenyl1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-N-(substituted)phenylacetami- de) (6a-6r) are synthesized through click reaction between in situ generated 2-azido-N-substituted acetamide and N-propargylated pyrazole-imidazole derivatives which in turn has been obtained regioselectively from 1(1-H-imidazol-2-yl)-1H-pyrazole and propargyl bromide. The structure of synthesized compounds (6a-6r) was confirmed by various spectroscopic studies (1D and 2D NMR, FT-IR, HRMS) and evaluated for antimicrobial activity. The compound 6m demonstrated excellent potency for A. niger (MIC value 0.0064 mu mol/mL); even better than that of the reference drug Fluconazole (MIC value 0.0112 mu mol/mL). Further, the binding conformation of most active compounds was ascertained by molecular docking studies. (C) 2020 Elsevier B.V. All rights reserved.

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Pyrazole – Wikipedia,
,Pyrazoles – an overview | ScienceDirect Topics

More research is needed about 1453-58-3

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Iodonium salts as efficient iodine(iii)-based noncovalent organocatalysts for Knorr-type reactions

Hypervalent iodine(iii)-derivatives display higher catalytic activity than other aliphatic and aromatic iodine(i)- or bromine(i)-containing substrates for a Knorr-type reaction of N-acetyl hydrazides with acetyl acetone to give N-acyl pyrazoles. The highest activity was observed for dibenziodolium triflate, for which 10 mol% resulted in the generation of N-acyl pyrazole from acyl hydrazide and acetyl acetone typically at 50 degrees C for 3.5-6 h with up to 99% isolated yields. H-1 NMR titration data and DFT calculations indicate that the catalytic activity of the iodine(iii) is caused by the binding with a ketone.

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The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. 1453-58-3, Name is 3-Methylpyrazole, SMILES is CC1=NNC=C1, in an article , author is Champaka, Gurudevaru, once mentioned of 1453-58-3, Computed Properties of C4H6N2.

Monomeric zinc ferrocene carboxylate [Zn(FcCOO)(3,5-dmp)(2)Cl] derived from 3,5-dimethylpyrazole: structural, optical, electrochemical and antimicrobial studies

Monomeric zinc ferrocene carboxylate [Zn(FcCOO)(3,5-dmp)(2)Cl] (1) has been synthesized from a reaction between the zinc chloride, sodium salt of ferrocene carboxylic acid (FcCOONa) and 3,5-dimethylpyrazole (3,5-dmp) at room temperature. Compound 1 was further characterized by elemental analysis, H-1 NMR, FT-IR, absorption, emission spectroscopic techniques, and molecular structure was confirmed by single-crystal X-ray diffraction studies. The molecular structure of compound 1 crystallized in triclinic system with P (1) over bar space group and the central Zn2+ ion is in a distorted tetrahedral geometry with -FeN2OCl coordination environment. Compound 1 was further stabilized with the aid of inter and intramolecular hydrogen bonding and pi-pi interaction between cyclopentadienyl ring of ferrocene and aromatic heterocyclic five membered 3,5-dimethylpyrazole. Compound 1 exhibits broad emission band, indicating ligandto-metal charger transfer (LMCT) or metal-to-ligand charger transfer (MLCT) nature. The electrochemical property of compound 1 revealed that one-electron anodic and cathodic peaks corresponding to the redox responsible of ferrocene/ferrocenium (FeII <-> Fe-III) moiety. Among the different strains of bacteria, the antibacterial activity of compound 1 showed comparatively a significant activity against gram negative bacterium Proteus vulgaris. (C) 2020 Elsevier B.V. All rights reserved.

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NiFe2O4@(SiO2Pr)-Pr-n@glucose Catalyzed Synthesis of Novel 5-pyrazolin-1,2,4-triazazolidine-3-ones (thiones)

Introduction: NiFe2O4eSiO2nPr@glucose catalyzed synthesis of novel 5-pyrazolin-1,2,4-triazazolidine-3-ones (thiones). Materials and Methods: Amino glucose-functionalized silica-coated NiFe2O4 nanoparticles (NiFe2O4@SiO2 Pr-n@glucose amine or NiFe2O4@SiP@GA) were synthesized and characterized by X-ray powder diffraction (XRD), X-ray spectroscopy (EDX), transmission electron microscope (TEM), field emission scanning electron microscope (FE-SEM), vibrating sample magnetometry (VSM) and fourier transform infrared spectroscopy (FT-IR). Results and Discussion: NiFe2O4@SiP@GA supply an eco-friendly procedure for the synthesis of some novel 5-pyrazolin-1,2,4-triazazolidine-3-ones or thiones through one-pot reaction of thiosemicarbazide (hydrazinecar-bothioamide) and synthetized pyrazole carbaldehydes. These compounds were obtained in high yields in short reaction times. The catalyst could be easily recovered and reused for six cycles with almost consistent activity. The structures of the synthesized 5-pyrazolin-1,2,4-triazazolidine-3-ones or thiones were confirmed by H-1 NMR, C-13 NMR and FTIR spectral data and elemental analyses. Conclusion: In conclusion, we have investigated NiFe2O4@SiO2nPr@amino glucose as a new, eco-friendly, inexpensive, mild and reusable catalyst for the synthesis of 5-pyrazolin-1,2,4-triazazolidine-3-ones or thiones. High yield, a simple work-up procedure, adherence to the basics of green chemistry, environmental friendly and based on natural ingredients, ease of separation and recyclability of the magnetic catalyst and waste reduction are some advantages of this method.

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Soil dissipation of sugarcane billet seed treatment fungicides and insecticide using QuEChERS and HPLC

Chemical treatment of sugarcane seed with fungicides and insecticides prior to planting increases yields of cane and sugar for the perennial, annually harvested crop. However, the fate of the applied chemicals is unknown. Therefore, the purpose of this study was to measure the aerobic dissipation of selected billet seed treatment chemicals in a mineral sugarcane soil from Louisiana. Soil samples from the surface 15 cm were treated with either thiamethoxam, azoxystrobin, fluxapyroxad, propiconazole, or pyraclostrobin and monitored over 100 days under laboratory conditions. Insecticide and fungicide levels were determined by high performance liquid chromatography. Dissipation data were fitted to four kinetic models: simple first-order (SFO), first order multi-compartment (FOMC), double-first order in parallel (DFOP), and hockey-stick (HS). The dissipation half-life (DT50) of thiamethoxam, azoxystrobin, fluxapyroxad, propiconazole, or pyraclostrobin were 275, 100, 144, 74, and 39 d, respectively. Overall, the DT50 for the pesticides in the study indicated medium to long persistence in soil under the conditions of the experiment. This is the first report for several of these pesticides related to the aerobic dissipation in soils used to grow sugarcane.

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Pyrazole – Wikipedia,
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Reactions catalyzed within inorganic and organic materials and at electrochemical interfaces commonly occur at high coverage and in condensed media, causing turnover rates to depend strongly on interfacial structure and composition, 1453-58-3, Name is 3-Methylpyrazole, SMILES is CC1=NNC=C1, in an article , author is Zhao, Yongtian, once mentioned of 1453-58-3, Quality Control of 3-Methylpyrazole.

Mechanism of Action of Novel Pyrazole Carboxamide Containing a Diarylamine Scaffold against Rhizoctonia solani

In the last few decades, Rhizoctonia solani causing rice sheath blight has resulted in a lot of economic losses in the world. Therefore, many novel pyrazole carboxamide fungicides have been intensively researched and employed to fight against it. In this regard, in recent years, our group reported a novel pyrazole carboxamide containing a diarylamine scaffold with good antifungal activity against rice sheath blight in the pot test and field trial. Following this project, the antifungal mechanism of action of the pyrazole carboxamide has been elucidated in this work. The antifungal result showed that compound SCU2028, N-[2-[(3-chlorophenyl)amino]-phenyl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide, was equivalent to the commercial fungicide thifluzamide and its EC50 value was 0.022 mg/L against R. solani. Also, the observation results by scanning electron microscopy and transmission electron microscopy showed that it could destroy the fungus’ cell walls or membranes and result in the leakage of contents and increase of the number of mitochondria and abnormal morphology. Meanwhile, the result on the mitochondrial membrane potential (MMP) showed that it could decrease R. solani’s MMP. Furthermore, the results by label-free quantitative proteomic analysis showed that 1153 proteins were found after R. solani was treated with compound SCU2028, including 212 proteins in the control group and 257 proteins in the treatment group. A total of 142 differential proteins were obtained, of which 92 proteins were upregulated and 50 proteins were downregulated. The differentially expressed proteins affected a series of physiological and biochemical pathways in the mitochondria, endoplasmic reticulum, ribosome, and other related GO and KEGG pathways. In particular, the inhibition of the respiratory chain caused by the TCA cycle and oxidative phosphorylation KEGG pathway indicated that complex II (succinate dehydrogenase) and complex IV (cytochrome oxidase) might be compound SCU2028’s main action targets. In addition, multiple experiments of qRT-PCR, enzyme activity detection, and molecular docking confirmed complex II and complex IV as targets. It could be seen that these findings provided a theoretical support for further research and development of the pyrazole carboxamide fungicides.

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Electric Literature of 1453-58-3, Redox catalysis has been broadly utilized in electrochemical synthesis due to its kinetic advantages over direct electrolysis. The appropriate choice of redox mediator can avoid electrode passivation and overpotential. 1453-58-3, Name is 3-Methylpyrazole, SMILES is CC1=NNC=C1, belongs to pyrazoles-derivatives compound. In a article, author is Masaret, Ghada S., introduce new discover of the category.

A New Approach for the Synthesis and Biological Activities of Novel Thiazolyl-Pyrazole Derivatives

According to the encouraging biological activity and low cytotoxicity profile of thiazolyl-pyrazole hybrid, many researchers are making efforts in this research area. 2-(2-(5-Acetyl-4-methylthiazol-2-yl)hydrazono)acenaphthylen-1(2H)-one (3) was synthesized by the reaction of acenaphthenequinone-thiosemicarbazone (1) with 3-chloroacetylacetone (2) and utilized as a precursor for the production of various thiazolyl-pyrazole compounds. The reaction of 3 with DMF-DMA followed by treating the produced enaminone 4 with hydrazines furnished the corresponding thiazolyl-pyrazoles 5 a-c. In addition, 1,3-dipolar cycloaddition of enaminone 4 with alpha-ketohydrazonyl chlorides 6 through a regioselective manner gave thiazolyl-pyrazoles 7 a-c. The reaction of 3 with arylhydrazines yielded the corresponding hydrazones 8 a-c, which were subjected to Vilsmeier formylation reaction and furnished the thiazolyl-pyrazoles 9 a-c. Meanwhile, the synthesized thiazolyl-pyrazoles were screened to discover their antibacterial, antifungal, antioxidant, and antitumor activities. The antibacterial screening revealed that derivatives 7 a-c, 8 a-c, and 9 a-c demonstrated minimal inhibition concentrations toward B. subtilis and S. typhimurium. While derivatives 7 c and 9 c showed respectable antifungal effectiveness against C. albicans. Further, antioxidant effectiveness of the synthesized derivatives 7 a-c and 9 a-c revealed antioxidant activity superior to derivative 8 a-c and 5 a-c compared to ascorbic acid. Likewise, thiazolyl-pyrazole derivatives 5 a-c displayed higher cytotoxic efficacy than their corresponding derivatives 9 a-c, 8 a-c and 7 a-c, respectively.

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Reference:
Pyrazole – Wikipedia,
,Pyrazoles – an overview | ScienceDirect Topics