Category: pyrazoles-derivatives

Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 176969-34-9, Name is 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid, molecular formula is C6H6F2N2O2. In an article, author is Sehmi, A.,once mentioned of 176969-34-9, Name: 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid.

Corrosion Inhibition of Mild Steel by newly Synthesized Pyrazole Carboxamide Derivatives in HCl Acid Medium: Experimental and Theoretical Studies

Corrosion inhibition of mild steel in hydrochloride acid solution was performed by a two pyrazole carboxamides named 5-(4-(dimethylamino)phenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide DPC-1 and (E)-5-(4-(dimethylamino)phenyl)-3-(4-(dimethylamino)styryl)-4,5-dihydro-1H-pyrazole-1-carboxamide DPC-2 using weight loss measurements, Tafel polarization curves and electrochemical impedance spectroscopies (EIS). The obtained results show that DPC-1 and DPC-2 are effective corrosion inhibitors in 1 mol l(-1)HCl solution. The inhibition efficiency eta(%) increases with the increase of inhibitors concentration to reach 84.56% at 4 x 10(-4)mol l(-1)and 80% at 1.6 x 10(-4)mol l(-1)for DPC-1 and DPC-2 at 303 K, respectively. The adsorption of synthesized pyrazoles on MS surface obeys the Langmuir adsorption isotherm. Tafel polarization curves reveal that DPC-1 and DPC-2 acts as a mixed-type inhibitor and EIS spectra show the increase of the transfer resistance with the inhibitors concentration. The SEM surface analysis shows the formation of protective organic film on steel surface. The relationship between the inhibition performance of pyrazoles and their structural parameters was investigated using DFT calculations.

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

Chemistry is an experimental science, Recommanded Product: 1453-58-3, and the best way to enjoy it and learn about it is performing experiments.Introducing a new discovery about 1453-58-3, Name is 3-Methylpyrazole, molecular formula is C4H6N2, belongs to pyrazoles-derivatives compound. In a document, author is Tian, Yu-Ting.

Regioselective [3+2] Cycloaddition Reaction of 3-Alkynoates with Seyferth-Gilbert Reagent

A Et3N-triggered regioselective [3 + 2] cyclo-addition reaction of 3-alkynoates with Seyferth-Gilbert reagent has been developed to furnish a series of trisubstituted pyrazole-3-phosphonates. A one-pot cycloaddition/alkylation sequence further offered access to the corresponding fully substituted pyrazoles.

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

Chemistry is the experimental science by definition. We want to make observations to prove hypothesis. For this purpose, we perform experiments in the lab. , Formula: C8H5N3O2, 4233-33-4, Name is 4-Phenyl-3H-1,2,4-triazole-3,5(4H)-dione, molecular formula is C8H5N3O2, belongs to pyrazoles-derivatives compound. In a document, author is Karrouchi, Khalid, introduce the new discover.

Synthesis, structural, molecular docking and spectroscopic studies of (E)-N’-(4-methoxybenzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide

(E)-N’-4-methoxybenzylidene-5-methyl-1H-pyrazole-3-carbohydrazide (E-MBPC) has been synthesized and characterized by FT-IR, H-1 & C-13 NMR and ESI-MS spectroscopic methods. The (E)-configuration of hydrazonoic group was confirmed by single-crystal X-ray diffraction. Theoretical structures of E-MBPC in both gas phase and aqueous solution have been optimized by using hybrid B3LYP/6-311++G** calculations. Calculations in solution have shown that dipole moment increases from 7.97 D in the gas phase to 13.68 D in solution with solvation energy of -131.34 kJ/mol. Atomic charges have evidenced that the protonation of E-MBPC in solution could occur only in the N28 atom because those charges on this atom show negative values. Mapped MEP surfaces show that the nucleophilic sites is located on the O21 and N28 atoms including the N16 atom while the electrophilic sites are observed on the N24-H27 and N18-H19 bonds. NBO calculations support the high stability of E-MBPC in solution while frontier orbitals studies suggest low reactivity of E-MBPC in both media, as compared with the (E)-N’-(4-(dimethylamino)benzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide derivative. The vibrational assignments of 93 vibration modes expected for E-MBPC were reported together with the corresponding force fields and force constants in both media. The predicted Raman and Ultraviolet-visible spectra were also reported for E-MBPC at the same level of theory. Good correlations were obtained between the predicted H-1- and C-13 NMR spectra and the corresponding experimental ones. In addition, molecular docking studies between the title ligand and 4AMJ protein were performed. Docking results revealed that the title compound can be designed as a potential anti-diabetic agent. (C) 2020 Elsevier B.V. All rights reserved.

A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 4233-33-4. Formula: C8H5N3O2.

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

Chemistry is an experimental science, Product Details of 37622-90-5, and the best way to enjoy it and learn about it is performing experiments.Introducing a new discovery about 37622-90-5, Name is Ethyl 4-pyrazolecarboxylate, molecular formula is C6H8N2O2, belongs to pyrazoles-derivatives compound. In a document, author is Abozeid, Mohamed Ahmed.

Synthesis of novel naphthalene-heterocycle hybrids with potent antitumor, anti-inflammatory and antituberculosis activities

Multitarget-directed drugs (hybrid drugs) constitute an efficient avenue for the treatment of multifactorial diseases. In this work, novel naphthalene hybrids with different heterocyclic scaffolds such as nicotinonitrile, pyran, pyranopyrazole, pyrazole, pyrazolopyridine, and azepine were efficiently synthesized via tandem reactions of 3-formyl-4H-benzo[h]chromen-4-one 1 with different nucleophilic reagents. Analysis of these hybrids using PASS online software indicated different predicted biological activities such as anticancer, antimicrobial, antiviral, antiprotozoal, anti-inflammatory, etc. By focusing on antitumor, anti-inflammatory, and antituberculosis activities, many compounds revealed remarkable activities. While 3c, 3e, and 3h were more potent than doxorubicin in the case of HepG-2 cell lines, 3a-e, 3i, 6, 8, 10, 11, and 12b were more potent in the case of MCF-7. Moreover, compounds 3c, 3h, 8, 10, 3d, and 12b manifested superior activity and COX-2 selectivity to the reference anti-inflammatory Celecoxib. Regarding antituberculosis activity, 3c, 3d, and 3i were found to be the most promising with MIC less than 1 mu g mL(-1). The molecular docking studies showed strong polar and hydrophobic interactions with the novel naphthalene-heterocycle hybrids that were compatible with experimental evaluations to a great extent.

Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 37622-90-5, in my other articles. Product Details of 37622-90-5.

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

One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 645-05-6, Name is Altretamine, formurla is C9H18N6. In a document, author is Azam, Mohammad, introducing its new discovery. Application In Synthesis of Altretamine.

Synthesis, characterization, cytotoxicity, and molecular docking studies of ampyrone-based transition metal complexes

A novel series of mononuclear transition metal complexes, [Cu(L)Cl]1, [Zn(L)Cl]2, [Pd(L)Cl]3, [Cd(L)I]4, [Pt(L)Cl]5, and [Hg(L)Cl]6, was constructed from a pyrazole-derived Schiff ligand,HL, and characterized by physicochemical and spectroscopic methods. Fourier-transform infrared (FT-IR) spectral data showed the studied ligand to be tridentate and coordinated to the metal ions via ONO donor atoms, whereas powder X-ray diffraction (PXRD) analysis revealed the crystalline nature of all the complexes. The in vitro cytotoxicity of the studied ligand and its complexes were tested by the 3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl)-2H-tetrazolium (MTS) assay against the human colorectal cancer cell lines HCT116 and HT29. The results suggested that the HCT116 cell line is highly sensitive to complex1with a half-maximal inhibitory concentration (IC50) of 45.6 mu M, while both cell lines tolerated complexes2and4better in comparison withHL. In addition, complex1with significant anticancer activity was analyzed by molecular docking studies to explore its binding efficacy to the cyclin-dependent kinase 2 active site.

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

Catalysts are substances that increase the reaction rate of a chemical reaction without being consumed in the process. 330792-70-6, Name is 3-Amino-5-(4-phenoxyphenyl)pyrazole-4-carbonitrile, SMILES is N#CC1=C(N)NN=C1C2=CC=C(OC3=CC=CC=C3)C=C2, belongs to pyrazoles-derivatives compound. In a document, author is El Kalai, Fouad, introduce the new discover, Safety of 3-Amino-5-(4-phenoxyphenyl)pyrazole-4-carbonitrile.

Synthesis, crystal structure, spectroscopic studies, NBO, AIM and SQMFF calculations of new pyridazinone derivative

A new pyridazinone derivative, (E)-ethyl 2-(5-(4-methylbenzyl)-6-oxo-3-styrylpyridazin-1(6H)-yl)acetate (2) has been synthesized and characterized by FT-IR, H-1- and C-13-NMR, ESI-MS. The (E)-configuration was confirmed by single-crystal X-ray diffraction. Theoretical B3LYP/6-31G* calculations have evidenced two stable C1 and C2 conformers where the structure of C2 form is in agreement with the corresponding experimental one. The difference in the energy values between both forms is 33.32 kJ/mol. The higher stability of C2 against C1 could probably be attributed to most negative NPA and Mulliken charges predicted on the O4 and O44 atoms of acetate groups of C2 form, as compared with C1. The calculated harmonic vibrational frequencies for C2 are consistent with their experimental ATR spectrum in the solid phase. The complete vibrational assignment of 153 vibration modes expected for C2 were performed by using the SQMFF methodology and a set of scaled force constants were also reported. C2 has revealed a higher reactivity than (E)-N’-4-methoxybenzylidene-5-methyl-1H-pyrazole-3-carbohydrazide. The Raman spectrum of both C1 and C2 forms of (2) in gas phase by using the B3LYP/6-31G* method were also predicted. Reasonable correlations are observed between the experimental and predicted H-1 and C-13 NMR and UV-Vis spectra. The intermolecular interactions in the crystal structure were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots. (C) 2020 Elsevier B.V. All rights reserved.

The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 330792-70-6 is helpful to your research. Safety of 3-Amino-5-(4-phenoxyphenyl)pyrazole-4-carbonitrile.

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

Chemistry, like all the natural sciences, Name: Phenylbutazone, begins with the direct observation of nature¡ª in this case, of matter.50-33-9, Name is Phenylbutazone, SMILES is O=C(C1CCCC)N(C2=CC=CC=C2)N(C3=CC=CC=C3)C1=O, belongs to pyrazoles-derivatives compound. In a document, author is Ascencio Camargo, Jeniffer do Nascimento, introduce the new discover.

Antiparasitic Behavior of Trifluoromethylated Pyrazole 2-Amino-1,3,4-thiadiazole Hybrids and Their Analogues: Synthesis and Structure-Activity Relationship

A series of trifluoromethylated pyrazole thiosemicarbazone, trifluromethylated pyrazole isothiosemicarbazone, and trifluoromethylated pyrazole 2-amino-1,3,4-thiadiazole hybrids were synthesized and evaluatedin vitroagainst the promastigote form ofLeishmania amazonensisand the epimastigote form ofTrypanosoma cruzi, the pathogens causing the neglected tropical diseases leishmaniasis and Chagas disease, respectively. The results show the potential of these compounds regarding their antiparasitic properties. Studies on the structure-activity relationship demonstrated that compounds containing a bulky group at theparaposition of the phenyl ring attached to the 5-position of the pyrazole core had better antiparasitic effects. Among the substituents attached at the 3-position of the pyrazole ring, the insertion of the 2-amino-1,3,4-thiadiazole nucleus led to the most potent compounds compared to the thiosemicarbazone derivative.

Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions. you can also check out more blogs about 50-33-9. Name: Phenylbutazone.

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

Synthetic Route of 35344-95-7, Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 35344-95-7, Name is 1H-Pyrazole-4-carbaldehyde, SMILES is O=CC1=CNN=C1, belongs to pyrazoles-derivatives compound. In a article, author is Huang, Yushan, introduce new discover of the category.

Synthesis and evaluation of antimicrobial and anticancer activities of 3-phenyl-1-phenylsulfonyl pyrazoles containing an aminoguanidine moiety

A series of 3-phenyl-1-phenylsulfonyl pyrazoles containing an aminoguanidine moiety was designed, synthesized, and evaluated for their antimicrobial and anticancer activities. The majority of the target compounds showed broad-spectrum antimicrobial activity against the tested strains, with minimum inhibitory concentration (MIC) values ranging from 2 to 64 mu g/ml. Compound5k, showing the most potent antimicrobial activity againstBacillus subtilisCMCC 63501 and multidrug-resistantStaphylococcus aureusATCC 43300 with an MIC value of 2 mu g/ml, was the most promising one in this series. It was also effective forS. aureusATCC 33591 and multidrug-resistantEscherichia coliATCC BAA-196 at higher concentrations. The bactericidal time-kill kinetics test illustrated that compound5khad rapid bactericidal potential. Docking results exhibited that compound5kshowed various kinds of binding to the FabH receptor, reflecting that5kcould bind with the active site well. All compounds showed excellent activity against the investigated cancer cells, with IC(50)values ranging from 1.90 to 54.53 mu M. Among them, compound5fshowed prominent cytotoxicity with IC50 = 1.90 mu M against A549 cells, while exhibiting lower inhibitory activity against 293T cells (IC50 = 41.72 mu M), indicating that it has the potential for a good therapeutic index as an anticancer drug.

Synthetic Route of 35344-95-7, Because enzymes can increase reaction rates by enormous factors and tend to be very specific, typically producing only a single product in quantitative yield, they are the focus of active research.you can also check out more blogs about 35344-95-7.

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

Related Products of 2075-46-9, The transformation of simple hydrocarbons into more complex and valuable products via catalytic C¨CH bond functionalisation has revolutionised modern synthetic chemistry. 2075-46-9, Name is 4-Nitro-1H-pyrazole, SMILES is C1=N[NH]C=C1[N+]([O-])=O, belongs to pyrazoles-derivatives compound. In a article, author is Yildirim, Fati, introduce new discover of the category.

Synthesis of some new pyrazolo[5,1-c][1,2,4]triazine derivatives and computational study

In this study, the synthesis novel of seven new pyrazolo [5,1-c][1,2,4]triazin derivative disperse dyestuffs was reported. First, 2-arylhydrazone-3-ketiminobutyronitriles were synthesized and reacted with hydrazine hydrate to afford 5-amino-4-arylazo-3-methyl-1H-pyrazoles. The 5-amino-4-arylazo-3-methyl-1H-pyrazoles were diazotised and coupled with ethyl benzoylacetate to give ethyl pyrazolylazo benzoylacetate. The final product was heated in glacial acetic acid and seven new pyrazolo [5,1-c][1,2,4]triazine dyestuffs were synthesized. FT-IR, H-1 NMR and elemental analysis techniques were used to characterize synthesized dyestuffs. Density functional theory calculation methods were used for to determine the molecular geometries and spectroscopic properties of the new seven dyestuffs. The acquired results from calculations and experiments are conform each other. (C) 2020 Published by Elsevier B.V.

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

Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. In an article, author is Muhammad, Waseem, once mentioned the application of 37622-90-5, Name is Ethyl 4-pyrazolecarboxylate, molecular formula is C6H8N2O2, molecular weight is 140.14, MDL number is MFCD00010844, category is pyrazoles-derivatives. Now introduce a scientific discovery about this category, Formula: C6H8N2O2.

Synthesis, structure and magnetic properties of a decanuclear Fe(III)/oxo cluster

An iron (III) cluster, namely [Fe-10(mu(3)-O)(8)L-8(NO3)(6)] (1), has been synthesized by treatment of Fe(NO3)(3)center dot 9H(2)O with 3,5-dimethyl-1-(hydroxymethyl)-pyrazole (HL) under ambient temperature. The core skeleton of {Fe-10(III)} can be regarded as a pear-like cage with eight triangular {Fe-3(III)(mu(3)-O)} units, in which each three Fe-III centers is held together by one mu(3)-O2- group with Fe-III centers as corner-sharing triangle units. Importantly, {Fe-10(III)} cluster is not only stable in solid state but also in solution, which is confirmed by powder X-ray diffraction (PXRD) pattern and electrospray ionization mass spectrometry (ESI-MS), respectively. Furthermore, 1 shows antiferromagnetic exchange behavior arising from the interactions between the iron(III) centers. (C) 2020 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.

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