Category: 13808-65-6

Fayos, Jose; Infantes, Lourdes; Cano, F. H. published the artcile< Neural Network Prediction of Secondary Structure in Crystals: Hydrogen-Bond Systems in Pyrazole Derivatives>, Synthetic Route of 13808-65-6, the main research area is neural network prediction secondary structure crystal hydrogen bond pyrazole.

With the purpose of predicting by neural networks some structural properties of crystals, in particular, the types of secondary structure built by H bonds, 46 mols., containing the pyrazole ring, were codified in vectors of equal dimension. Looking for an unbiased codification, the authors selected the components of these vectors from the 1-dimensional Fourier transform of the corresponding three-dimensional mol. charge distribution. Matrixes of similarity and similarity maps of Kohonen’s trained networks have allowed classification of the mols., as a previous step before prediction of their H-bond system. Thus, the authors have worked under the hypothesis that this mol. codification contains information relevant to the structural level in crystals. The classes obtained show correlation with the previously known secondary structure of the corresponding crystals. Then, the authors have achieved, by training a neural network with some mol. vectors supervised by their coded secondary structure, a significant prediction of the type of secondary structure for the rest of the mols. This mol. codification seems also to account for other noncovalent mol. interactions involved in the packing.

Crystal Growth & Design published new progress about Hydrogen bond. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Synthetic Route of 13808-65-6.

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

Norman, Natalie J.; Bao, Si Tong; Curts, Lynne; Hui, Tiffani; Zheng, Shao-Liang; Shou, Tiffany; Zeghibe, Ana; Burdick, Izzy; Fuehrer, Hannah; Huang, Adrian published the artcile< Highly Selective N-Alkylation of Pyrazoles: Crystal Structure Evidence for Attractive Interactions>, Application of C9H7BrN2, the main research area is alkyl pyrazole preparation regioselective crystal structure; pyrazole electrophile Michael reaction.

Inspired by crystal structures, authors designed and achieved a catalyst-free Michael reaction for the preparation of an N1-alkyl pyrazoles I (R1 = 3-CF3, 3-COOEt, 3-NO2-4-Br, etc.; R2 = CN, COOEt) in a high yield (>90%) with excellent regioselectivity (N1/N2 > 99.9:1). The scope of this protocol has been extended to accomplish the first general regioselective N1-alkylation of 1H-pyrazoles to give di-, tri-, and tetra-substituted pyrazoles in a single step. The resulting pyrazoles bear versatile functional groups such as bromo, ester, nitro, and nitrile, offering opportunities for late-stage functionalization. This efficient methodol. will have an impact on drug discovery, as several Food and Drug Administration-approved drugs are pyrazole derivatives A working hypothesis for the regioselectivity is proposed. X-ray crystal structures of the products that highlight the attractive interactions are discussed. This report provides a rare source for the further elucidation of the attractive interactions because the isomeric ratios and the crystal structures are directly related.

Journal of Organic Chemistry published new progress about Bond angle. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Application of C9H7BrN2.

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

Aguilar-parrilla, Francisco; Cativiela, Carlos; Diaz de Villegas, M. Dolores; Elguero, Jose; Foces-Foces, Concepcion; Garcia Laureiro, Jose Ignacio; Hernandez Cano, Felix; Limbach, Hans Heinrich; Smith, John A. S.; Toiron, Catherine published the artcile< The tautomerism of 3(5)-phenylpyrazoles: an experimental (proton, carbon-13, and nitrogen-15 NMR and x-ray crystallography) study>, Category: pyrazoles-derivatives, the main research area is tautomerism pyrazole derivative multinuclear NMR; association pyrazole derivative.

3(5)-Phenyl- and 5(3)-methyl-3(5)-phenylpyrazole have been studied using multinuclear NMR spectroscopy at low temperature to determine the tautomeric equilibrium constants in the slow proton exchange regime by simple signal integration. To compare the results in solution and in the solid state, the x-ray structure of 4-bromo-3-phenylpyrazole was determined 3(5)-Phenylpyrazoles exist in solution as mixtures rich in the 3-Ph tautomer, which is also the tautomer present in the solid state, whereas they form monomers which are hydrogen bonded to the solvent in liquids like THF and self-associate in inert solvents.

Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999) published new progress about Hydrogen bond. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Category: pyrazoles-derivatives.

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

Fayos, Jose; Infantes, Lourdes; Cano, F. H. published the artcile< Neural Network Prediction of Secondary Structure in Crystals: Hydrogen-Bond Systems in Pyrazole Derivatives>, Synthetic Route of 13808-65-6, the main research area is neural network prediction secondary structure crystal hydrogen bond pyrazole.

With the purpose of predicting by neural networks some structural properties of crystals, in particular, the types of secondary structure built by H bonds, 46 mols., containing the pyrazole ring, were codified in vectors of equal dimension. Looking for an unbiased codification, the authors selected the components of these vectors from the 1-dimensional Fourier transform of the corresponding three-dimensional mol. charge distribution. Matrixes of similarity and similarity maps of Kohonen’s trained networks have allowed classification of the mols., as a previous step before prediction of their H-bond system. Thus, the authors have worked under the hypothesis that this mol. codification contains information relevant to the structural level in crystals. The classes obtained show correlation with the previously known secondary structure of the corresponding crystals. Then, the authors have achieved, by training a neural network with some mol. vectors supervised by their coded secondary structure, a significant prediction of the type of secondary structure for the rest of the mols. This mol. codification seems also to account for other noncovalent mol. interactions involved in the packing.

Crystal Growth & Design published new progress about Hydrogen bond. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Synthetic Route of 13808-65-6.

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

Norman, Natalie J.; Bao, Si Tong; Curts, Lynne; Hui, Tiffani; Zheng, Shao-Liang; Shou, Tiffany; Zeghibe, Ana; Burdick, Izzy; Fuehrer, Hannah; Huang, Adrian published the artcile< Highly Selective N-Alkylation of Pyrazoles: Crystal Structure Evidence for Attractive Interactions>, Application of C9H7BrN2, the main research area is alkyl pyrazole preparation regioselective crystal structure; pyrazole electrophile Michael reaction.

Inspired by crystal structures, authors designed and achieved a catalyst-free Michael reaction for the preparation of an N1-alkyl pyrazoles I (R1 = 3-CF3, 3-COOEt, 3-NO2-4-Br, etc.; R2 = CN, COOEt) in a high yield (>90%) with excellent regioselectivity (N1/N2 > 99.9:1). The scope of this protocol has been extended to accomplish the first general regioselective N1-alkylation of 1H-pyrazoles to give di-, tri-, and tetra-substituted pyrazoles in a single step. The resulting pyrazoles bear versatile functional groups such as bromo, ester, nitro, and nitrile, offering opportunities for late-stage functionalization. This efficient methodol. will have an impact on drug discovery, as several Food and Drug Administration-approved drugs are pyrazole derivatives A working hypothesis for the regioselectivity is proposed. X-ray crystal structures of the products that highlight the attractive interactions are discussed. This report provides a rare source for the further elucidation of the attractive interactions because the isomeric ratios and the crystal structures are directly related.

Journal of Organic Chemistry published new progress about Bond angle. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Application of C9H7BrN2.

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

Aguilar-parrilla, Francisco; Cativiela, Carlos; Diaz de Villegas, M. Dolores; Elguero, Jose; Foces-Foces, Concepcion; Garcia Laureiro, Jose Ignacio; Hernandez Cano, Felix; Limbach, Hans Heinrich; Smith, John A. S.; Toiron, Catherine published the artcile< The tautomerism of 3(5)-phenylpyrazoles: an experimental (proton, carbon-13, and nitrogen-15 NMR and x-ray crystallography) study>, Category: pyrazoles-derivatives, the main research area is tautomerism pyrazole derivative multinuclear NMR; association pyrazole derivative.

3(5)-Phenyl- and 5(3)-methyl-3(5)-phenylpyrazole have been studied using multinuclear NMR spectroscopy at low temperature to determine the tautomeric equilibrium constants in the slow proton exchange regime by simple signal integration. To compare the results in solution and in the solid state, the x-ray structure of 4-bromo-3-phenylpyrazole was determined 3(5)-Phenylpyrazoles exist in solution as mixtures rich in the 3-Ph tautomer, which is also the tautomer present in the solid state, whereas they form monomers which are hydrogen bonded to the solvent in liquids like THF and self-associate in inert solvents.

Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999) published new progress about Hydrogen bond. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Category: pyrazoles-derivatives.

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

Ward, D. D.; Grimmett, M. R. published the artcile< Separation of pyrazoles by gas chromatography>, Name: 4-Bromo-3-phenyl-1H-pyrazole, the main research area is pyrazole separation gas chromatog.

Pyrazole derivatives were separated by gas chromatog. by using glass columns (2.5 m × 1.5 mm) packed with silanized Chromosorb W (100-200 mesh) coated with 12% OV-17 or OV-225, N carrier gas at 20-25 cm3-min, inlet temperature 130-40°, a flame ionization detector at 300-50°, and temperature programming from 50° at 10°/min. Relative retention indexes and linear programmed indexes are given for alkyl-, 4-bromo-, 1-nitro-, C-nitro-, and bromonitropyrazoles. Although both N-substituted and N-unsubstituted pyrazoles could be separated on the same columns, 1-nitropyrazoles were sometimes susceptible to denitration at the higher temperatures used.

Journal of Chromatography published new progress about Gas chromatography. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Name: 4-Bromo-3-phenyl-1H-pyrazole.

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

Marin-Luna, Marta; Claramunt, Rosa M.; Lopez, Concepcion; Perez-Torralba, Marta; Sanz, Dionisia; Reviriego, Felipe; Alkorta, Ibon; Elguero, Jose published the artcile< A GIPAW versus GIAO-ZORA-SO study of 13C and 15N CPMAS NMR chemical shifts of aromatic and heterocyclic bromo derivatives>, HPLC of Formula: 13808-65-6, the main research area is bromo heterocycle CPMAS NMR chem shift shielding IR spectra; GIAO; GIPAW; HALA; Heterocyclic compounds; NMR crystallography; ZORA.

We reported herein the theor. characterization of 13C and 15N CPMAS NMR of known bromo-derivative crystals by using both the GIPAW and the combined GIAO-ZORA-SO approximation methods. Several statistical analyses were performed to compare both approaches, with non-relativistic GIPAW method being more useful to predict the 13C and 15N chem. shifts. The problem of applying GIPAW to crystal structures showing static or dynamic crystalline disorder of the special class resulting in half-protons will be discussed in detail.

Solid State Nuclear Magnetic Resonance published new progress about Azoles Role: PRP (Properties). 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, HPLC of Formula: 13808-65-6.

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

Jain, Rama; Mathur, Michelle; Lan, Jiong; Costales, Abran; Atallah, Gordana; Ramurthy, Savithri; Subramanian, Sharadha; Setti, Lina; Feucht, Paul; Warne, Bob; Doyle, Laura; Basham, Stephen; Jefferson, Anne B.; Lindvall, Mika; Appleton, Brent A.; Shafer, Cynthia M. published the artcile< Discovery of Potent and Selective RSK Inhibitors as Biological Probes>, Category: pyrazoles-derivatives, the main research area is difluorophenol pyridine RSK inhibitor preparation antitumor.

While the p90 ribosomal S6 kinase (RSK) family has been implicated in multiple tumor cell functions, the full understanding of this kinase family has been restricted by the lack of highly selective inhibitors. A bis-phenol pyrazole was identified from high-throughput screening as an inhibitor of the N-terminal kinase of RSK2. Structure-based drug design using crystallog., conformational anal., and scaffold morphing resulted in highly optimized difluorophenol pyridine inhibitors of the RSK kinase family as demonstrated cellularly by the inhibition of YB1 phosphorylation. These compounds provide for the first time in vitro tools with an improved selectivity and potency profile to examine the importance of RSK signaling in cancer cells and to fully evaluate RSK as a therapeutic target.

Journal of Medicinal Chemistry published new progress about Antitumor agents. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Category: pyrazoles-derivatives.

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

Garcia, M. Angeles; Cabildo, Pilar; Claramunt, Rosa M.; Pinilla, Elena; Rosario Torres, M.; Alkorta, Ibon; Elguero, Jose published the artcile< The interplay of hydrogen bonds and halogen bonds in the structure of NH-pyrazoles bearing C-aryl and C-halogen substituents>, Related Products of 13808-65-6, the main research area is interplay hydrogen bond halogen structure pyrazole polymorph crystallog NMR.

The behavior in solution and in the solid state of 3(5)-phenyl-1H-pyrazole (7), 3(5)-phenyl-4-chloro-1H-pyrazole (6), 3(5)-phenyl-4-bromo-1H-pyrazole (1), and 3(5)-p-chlorophenyl-4-bromo-1H-pyrazole (8) is discussed in relation to their 3-Ph (a)/5-Ph (b) annular tautomerism. Two new x-ray structures are reported: a new polymorph of 1 and the structure of 6. The new polymorph is a 3-phenyl-1H-pyrazole 1a’ trimer while the new structure is a 5-phenyl-1H-pyrazole 6b trimer. The combined use of NMR at low temperature and DFT calculations allows to discuss the tautomerism of the first three pyrazoles and to predict that the fourth one should be a tetramer formed by both tautomers, 8a and 8b.

Inorganica Chimica Acta published new progress about Acidity. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Related Products of 13808-65-6.

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