In the title compound, C11H17N3O 3, the pyrazole ring is approximately planar, with a maximum deviation of 0.005 (2) Å, and forms a dihedral angle of 5.69 (13)° with the plane through the six atoms of the piperidine ring. In the crystal, pairs of inter-molecular N-H⋯O hydrogen bonds form dimers with neighbouring mol-ecules, generating R 22(8) ring motifs. These dimers are further linked into two-dimensional arrays parallel to the bc plane by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds.

Sarveswari S

Department of Chemistry

School of Advanced Sciences

Vellore Campus

Vijayakumar V

Shahani T

Fun H.-K

Ragavan R.V

Fulltext

Vellore Institute of Technology (VIT) is a private university located in&nbsp;Tamil Nadu, India. Founded in 1984, as Vellore Engineering College, the institution offers 20 undergraduate, 34 postgraduate, four integrated and four research programs. It has campuses in Vellore, Amravati, Bhopal and Chennai.

VIT is one of the top ranked private universities in India according to NIRF, THE and QS Rankings.&nbsp;Govt. of India has recognized&nbsp;VIT, Vellore as an&nbsp;Institution of Eminence. This has allowed VIT to take independent quality initiatives and move up in world ranking.

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VIT University

Tert-butyl 3-oxo-2,3,4,5,6,7-hexa-hydro-1H-pyrazolo[4,3-c]pyridine-5-carboxyl-ate.

Acta Crystallographica Section E Structure Reports Online

Organic and Medicinal Chemistry Letters

β-Keto esters from ketones and ethyl chloroformate: a rapid, general, efficient synthesis of pyrazolones and their antimicrobial, in silico and in vitro cytotoxicity studies

A series of β-keto esters were synthesized from heteroaryl esters and ethyl acetate using LiHMDS as base at -50 to -30 °C. The increase in yields of cross condensed product were observed and the percentage of self condensed product was reduced drastically by applying the suitable base (LiHMDS), solvent and the minimum amount of ethyl acetate. All these β-keto esters were characterized using 1H NMR, 13C NMR and mass spectral data. A plausible mechanism is also depicted to prove the formation of trans-esterified products. All the synthesized compounds were subjected to test for their cytotoxicity towards various cancer cell lines and also tested for their antimicrobial activity towards various bacterial and fungal strains and some of them were found to have promising activity. © 2012 Elsevier Ltd. All rights reserved.

Bioorganic & Medicinal Chemistry Letters

Simple, fast and efficient synthesis of β-keto esters from the esters of heteroaryl compounds, its antimicrobial study and cytotoxicity towards various cancer cell lines

In the title compound, C17H15FN2O 2, the essentially planar pyrazole ring [maximum deviation = 0.026 (1) Å] makes dihedral angles of 72.06 (7) and 33.05 (7)°, with the phenyl and fluorobenzene rings, respectively. The dihedral angle between the two sixmembered rings is 87.88 (7)°. In the crystal, intermolecular N -H⋯O and C -H⋯F hydrogen bonds link the molecules into layers lying parallel to the bc plane.

5-Ethyl-2-(4-fluorophenyl)-4-phenoxy-1H-pyrazol-3(2H)-one

The asymmetric unit of the title compound, C 23H 23ClFN5O 2, contains two crystallographically independent mol-ecules. In one mol-ecule, the pyrazole ring makes dihedral angles of 43.93 (7) and 35.82 (7)°, respectively, with the fluoro- and chloro-substituted benzene rings, while the corresponding angles in the other mol-ecule are 52.26 (8) and 36.85 (7)°. The piperazine rings adopt chair conformations. In the crystal, adjacent mol-ecules are connected via inter-molecular N - H⋯O, C - H⋯F, C - H⋯N and C - H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The crystal structure is further stabilized by a weak π-π inter-action with a centroid-centroid distance of 3.6610 (8) Å and by C - H⋯π inter-actions. © Shahani et al. 2011.

4-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-3-yl]carbonyl}-N-ethylpiperazine-1-carboxamide

The asymmetric unit of the title compound, C13H 16N2OS, contains two independent molecules (A and B). The pyrazole ring [maximum deviations = 0.0049 (17) Å in molecule A and 0.0112 (19) Å in molecule B] makes a dihedral angle of 70.23 (11) and 73.18 (12)° with the phenyl ring in molecules A and B, respectively. The isobutyl group in molecule B is disordered over two sets of sites with a ratio of refined occupancies of 0.858 (5):0.142 (5). In the crystal, molecules A and B are linked via a pair of intermolecular N -H⋯O hydrogen bonds, generating an R 2 2(8) ring motif. These ring motifs are further linked into twodimensional arrays parallel to the bc plane by intermolecular N -H⋯O and weak C -H⋯S hydrogen bonds. The crystal is further stablized by weak π-π interactions [centroidcentroid distances = 3.5698 (13) and 3.5287 (12) Å].

3-Isobutyl-4-phenylsulfanyl-1H-pyrazol-5-ol

Tert-butyl 3-oxo-2,3,4,5,6,7-hexahydro-1H-pyrazolo[4,3-c]pyridine-5-carboxylate

In the title compound, C11H12N2O 3, the pyrazole ring system is essentially planar [maximum deviation = 0.002 (2) Å] and forms a dihedral angle of 66.93 (9)° with the benzene ring. In the crystal packing, pairs of inter-molecular N - H⋯O and O - H⋯N hydrogen bonds connect neighbouring mol-ecules into dimers, generating R 2 2(10) and R 2 2(8) ring motifs, respectively. The crystal structure is further stabilized by C - H⋯π inter-actions.

5-Methoxymethyl-4-phenoxy-1H-pyrazol-3-ol

ChemInform

ChemInform Abstract: Synthesis and Preliminary Evaluation of New 5-Pyrazolinone Derivatives as Analgesic Agents.

Acta Crystallographica Section D Biological Crystallography

Structure validation in chemical crystallography

<jats:p>An account is given of the development of the<jats:italic>SHELX</jats:italic>system of computer programs from<jats:italic>SHELX</jats:italic>-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in<jats:italic>SHELX</jats:italic>, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long.<jats:italic>SHELXL</jats:italic>is the most widely used program for small-molecule refinement and<jats:italic>SHELXS</jats:italic>and<jats:italic>SHELXD</jats:italic>are often employed for structure solution despite the availability of objectively superior programs.<jats:italic>SHELXL</jats:italic>also finds a niche for the refinement of macromolecules against high-resolution or twinned data;<jats:italic>SHELXPRO</jats:italic>acts as an interface for macromolecular applications.<jats:italic>SHELXC</jats:italic>,<jats:italic>SHELXD</jats:italic>and<jats:italic>SHELXE</jats:italic>are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for<jats:italic>high-throughput</jats:italic>phasing. This paper could serve as a general literature citation when one or more of the open-source<jats:italic>SHELX</jats:italic>programs (and the Bruker AXS version<jats:italic>SHELXTL</jats:italic>) are employed in the course of a crystal-structure determination.</jats:p>

Journal	Acta Crystallographica Section E Structure Reports Online
Publisher	International Union of Crystallography (IUCr)
ISSN	16005368
Open Access	No