Browse
Submit Data
Databases
API
Help

Dataset Information

35 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Oxo-5-(piperidin-1-yl)-2,3-dihydro-1H-pyrazole-4-carbonitrile.

ABSTRACT: In the title compound, C(9)H(12)N(4)O, the piperidine ring adopts a chair conformation and makes a dihedral angle of 42.49 (11)° with the approximately planar pyrazole moiety [maximum deviation = 0.038 (2) Å]. In the crystal, N-H⋯O and N-H⋯N hydrogen bonds and a weak C-H⋯O inter-action link the mol-ecules into sheets lying parallel to (110).

SUBMITTER: Al-Adiwish WM

PROVIDER: S-EPMC3238968 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

(E)-2-[4-(Piperidin-1-yl)benzyl-idene]-2,3-dihydro-1H-inden-1-one.

Project description:In the title compound, C(21)H(21)NO, the indene ring system is essentially planar with a maximum deviation of 0.066?(1)?Å and makes dihedral angles of 7.93?(6) and 2.43?(6)°, respectively, with the benzene plane and the mean plane of the piperidine ring. These latter two planes make a dihedral angle of 7.61?(7)°. In the crystal, mol-ecules are linked by C-H?O inter-actions, forming infinite chains along the b axis.

| S-EPMC3009073 | biostudies-literature

Diethyl 2-oxo-3-(2-oxo-2,3-dihydro-1H-indol-3-yl-idene)butane-dioate.

Project description:The title compound, C(16)H(15)NO(6), crystallizes with two symmetry-independent mol-ecules in the asymmetric unit. The crystal structure is stabilized by inter-molecular C-H⋯O and N-H⋯O hydrogen bonds, and intra-molecular C-H⋯O hydrogen bonds. In addition, the crystal structure exhibits two inter-molecular C-H⋯π inter-actions.

| S-EPMC2980112 | biostudies-literature

Ethyl 2-[1,3-dioxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benz[de]isoquinolin-2-yl]acetate.

Project description:In the title compound, C(21)H(22)N(2)O(4), the naphthalimide unit is almost planar (r.m.s. deviation = 0.081Å). The carboximide N atom and the five C atoms of the eth-oxy-carbonyl-methyl substituent also lie close to a common plane (r.m.s. deviation = 0.119Å), which subtends an angle of 71.06?(8)° to the naphthalamide plane. The piperidine ring adopts a chair conformation. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into zigzag chains along the a axis.

| S-EPMC3152026 | biostudies-literature

N-Cyclo-pentyl-N-(3-oxo-2,3-dihydro-1H-inden-1-yl)acetamide.

Project description:The title mol-ecule, C(16)H(19)NO(2), consists of an indane moiety, which is connected through an N atom to an acetamide group and a cyclo-pentane ring. The N atom adopts planar triangular geometry. Inter-molecular inter-actions, such as π-π stacking or hydrogen bonding, were not observed.

| S-EPMC3343937 | biostudies-literature

3-Oxo-2,3-dihydro-1H-inden-4-yl acetate.

Project description:In the title compound, C(11)H(10)O(3), the 1-indanone unit is essentially planar (r.m.s. deviation = 0.036?Å). In the crystal, mol-ecules are linked by non-classical C-H?O hydrogen bonds, forming a C(6) chain along [010].

| S-EPMC3515182 | biostudies-other

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide.

Project description:In the title compound, C(12)H(13)N(3)O(2), the dihedral angle between the pyrazole and benzene rings is 50.0?(3)°. In the crystal, mol-ecules are linked by inter-molecular N-H?O hydrogen bonds to form a three-dimensional network. Two weak C-H?? inter-actions reinforce the crystal packing.

| S-EPMC3120348 | biostudies-literature

Ethyl 2-(2-oxo-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-1-yl)acetate.

Project description:The seven-membered ring in the title compound, C(19)H(18)N(2)O(3), adopts a boat conformation with the two phenyl-ene C atoms representing the stern and the methyl-ene C atom the prow. The dihedral angle between the best plane through the seven-membered ring (r.m.s deviation = 0.343?Å) and the phenyl substituent is 31.9?(1)°. The dihedral angle between this best plane and the best plane through the eth-oxy-carbonyl-methyl substituent (r.m.s. deviation = 0.058?Å) is 72.2?(1)°.

| S-EPMC3007495 | biostudies-literature

6-Amino-1-benzyl-4-(4-chloro-phen-yl)-3-(4-pyrid-yl)-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile.

Project description:The crystal structure of the title compound, C(25)H(18)ClN(5)O, was determined in the course of our studies on the synthesis of 1,4-dihydro-pyrano[2,3-c]pyrazole as an inhibitor of the p38 mitogen-activated protein kinase (MAPK). The compound was prepared via a base-catalysed synthesis from 1-benzyl-3-(4-pyrid-yl)-1H-pyrazol-5(4H)-one with p-chloro-aldehyde and malononitrile. The crystal data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The phenyl ring is disordered over two positions, with site occupancy factors of 0.55 and 0.45. The dihedral angles between the 1,4-dihydropyrano[2,3-c]pyrazole unit and the chloro-phenyl and pyridine rings are 83.7 (1) and 16.0 (1)°, respectively. The chloro-phenyl and pyridine rings make a dihedral angle of 86.8 (2)°.

| S-EPMC2960986 | biostudies-literature

2-(2-{[4-Oxo-3-(2-phenyl-eth-yl)-3,4-dihydro-quinazolin-2-yl]sulfan-yl}eth-yl)-2,3-dihydro-1H-isoindole-1,3-dione.

Project description:In the title compound, C(26)H(21)N(3)O(3)S, the quinazolinyl group is essentially planar [r.m.s. deviation for the 10 non-H atoms = 0.057?Å]. The isoindoline-1,3-dione group is linked by an SCH(2)CH(2) chain to the pyrimidinyl C atom that lies between the two N atoms. Also, the phenyl group is linked by a CH(2)CH(2) chain at the N atom adjacent to the carbonyl group. This results in a conformation with these substituents lying to either side of the central quinazolinyl unit, with the former being approximately parallel [dihedral angle = 4.93?(7)°], and the phenyl group being inclined [dihedral angle = 71.61?(9)°] to the central quinazolinyl fused-ring system. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H?O inter-actions, involving all three carbonyl-O atoms, and ?-? inter-actions occurring between the pyrimidinyl and isoindole-benzene rings [inter-centroid distance = 3.5330?(13)?Å].

| S-EPMC3393323 | biostudies-literature

N'-(5-Fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl-idene)benzene-sulfono-hydrazide.

Project description:The mol-ecule of the title compound, C(14)H(10)FN(3)O(3)S, consists of an indole unit and a phenylsulfonyl unit that are disposed in an approximately trans orientation relative to the N-N single bond. Two mol-ecules are arranged about a center of inversion, forming a hydrazide-carbonyl N-H⋯O hydrogen-bonded dimer; the dimers are linked by an indole-sulfonyl N-H⋯O hydrogen bond into a ribbon.

| S-EPMC2961184 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data