Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-(2-Methyl-phen-yl)-6-(1H-pyrazol-1-yl)pyridazin-3-amine.

ABSTRACT: The title compound, C(14)H(13)N(5), crystallizes with two crystallographically independent mol-ecules in the unit cell. The two mol-ecules form dimers through inter-molecular N-H?N and C-H?N hydrogen bonds. The hydrogen-bonding motifs are R(2) (2)(8) for both the N-H?N and C-H?N inter-actions. The pyrazole and pyrimidine rings form dihedral angles of 6.2?(3) and 8.3?(3)° with each other and the dihedral angles between the pyrazole and benzene rings are 54.9?(2) and 58.6?(2)°. The benzene rings of neighbouring dimers also exhibit C-H?? inter-actions.

SUBMITTER: Ather AQ

PROVIDER: S-EPMC2969459 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-(2-Methyl-phen-yl)-6-(1H-pyrazol-1-yl)pyridazin-3-amine.

Ather Abdul Qayyum AQ Tahir M Nawaz MN Khan Misbahul Ain MA Athar Muhammad Makshoof MM

Acta crystallographica. Section E, Structure reports online 20090620 Pt 7

The title compound, C(14)H(13)N(5), crystallizes with two crystallographically independent mol-ecules in the unit cell. The two mol-ecules form dimers through inter-molecular N-H⋯N and C-H⋯N hydrogen bonds. The hydrogen-bonding motifs are R(2) (2)(8) for both the N-H⋯N and C-H⋯N inter-actions. The pyrazole and pyrimidine rings form dihedral angles of 6.2 (3) and 8.3 (3)° with each other and the dihedral angles between the pyrazole and benzene rings are 54.9 (2) and 58.6 (2)°. The benzene rings o ...[more]

PMID: 21582895

Similar Datasets

N-(4-Methyl-phen-yl)-6-(pyrazol-1-yl)pyridazin-3-amine.

Project description:In the title compound, C(14)H(13)N(5), the pyrazole ring is disordered over two orientations in a 0.571?(10):0.429?(10) ratio and the dihedral angle between the pyridazine ring and the benzene ring is 28.07?(10)°. In the crystal, pairs of N-H?N and C-H?N hydrogen bonds link the mol-ecules into dimers, with the aid of a crystallographic twofold axis. The packing is consolidated by further C-H?N bonds and weak C-H?? inter-actions.

| S-EPMC3007321 | biostudies-literature

N-Phenyl-6-(1H-pyrazol-1-yl)pyridazin-3-amine.

Project description:The mol-ecule of title compound, C(13)H(11)N(5), is essentially planar (r.m.s. deviation = 0.0440?Å) and an intra-molecular C-H?N hydrogen bond generates an S(6) motif. In the crystal, mol-ecules are connected into chains by inter-molecular N-H?N and C-H?N hydrogen bonds. In addition, ?-? stacking inter-actions are observed between the pyrazole and pyridazine rings [inter-planar distance = 3.6859?(10)?Å].

| S-EPMC2979482 | biostudies-literature

4-(4-Chloro-phen-yl)-1-methyl-3-trifluoro-methyl-1H-pyrazol-5-amine.

Project description:The five-membered ring of the title compound, C(11)H(9)ClF(3)N(3), is almost planar (r.m.s. deviation = 0.002 Å) and the phenyl-ene ring is aligned at 44.8 (1)°. The N atom of the amino substituent shows a pyramidal geometry and is a hydrogen-bond donor to a Cl atom and to a ring N atom, which together generate a layer motif.

| S-EPMC3007940 | biostudies-literature

A monoclinic polymorph of 4-(2H-1,3-benzodioxol-5-yl)-1-(4-methyl-phen-yl)-1H-pyrazol-5-amine.

Project description:The title compound, C17H15N3O2, is a monoclinic polymorph (P21/c with Z' = 1) of the previously reported triclinic (P-1 with Z' = 2) form [Gajera et al. (2013 ▸). Acta Cryst. E69, o736-o737]. The mol-ecule in the monoclinic polymorph features a central pyrazolyl ring with an N-bound p-tolyl group and a C-bound 1,3-benzodioxolyl fused-ring system on either side of the C atom bearing the amino group. The dihedral angles between the central ring and the N- and C-bound rings are 50.06 (5) and 27.27 (5)°, respectively. The angle between the pendent rings is 77.31 (4)°, indicating the mol-ecule has a twisted conformation. The five-membered dioxolyl ring has an envelope conformation with the methyl-ene C atom being the flap. The relative disposition of the amino and dioxolyl substituents is syn. One of the independent mol-ecules in the triclinic form has a similar syn disposition but the other has an anti arrangement of these substituents. In the crystal structure of the monoclinic form, mol-ecules assemble into supra-molecular helical chains via amino-pyrazolyl N-H⋯N hydrogen bonds. These are linked into layers via C-H⋯π inter-actions, and layers stack along the a axis with no specific inter-actions between them.

| S-EPMC4647416 | biostudies-literature

(E)-3-(4-Methyl-phen-yl)-3-[3-(4-methyl-phen-yl)-1H-pyrazol-1-yl]-2-propenal.

Project description:In the title compound, C(20)H(18)N(2)O, the pyrazole ring adopts a planar conformation. The C-N bond lengths in the pyrazole ring are shorter than a standard C-N single bond (1.443?Å), but longer than a standard double bond (1.269?Å), indicating electron delocalization. The propenal group assumes an extended conformation. Inter-molecular C-H?O hydrogen bonds connect mol-ecules into cyclic centrosymmetric R(2) (2)(26) dimers, which are cross-linked via C-H?? inter-actions.

| S-EPMC2959754 | biostudies-literature

3-tert-Butyl-1-(3-nitro-phen-yl)-1H-pyrazol-5-amine.

Project description:In the title compound, C(13)H(16)N(4)O(2), the pyrazole ring forms a dihedral angle of 50.61?(6)° with the 3-nitro-phenyl ring. The plane of the nitro group is twisted by 6.8?(7)° out of the plane of the phenyl ring. In the crystal, the mol-ecules are linked by N-H?N and N-H?O hydrogen bonds, forming sheets in the bc plane. In addition, a weak C-H?N inter-action is observed.

| S-EPMC3515264 | biostudies-literature

4-(4-Fluoro-phen-yl)-1-(4-nitro-phen-yl)-3-(pyridin-4-yl)-1H-pyrazol-5-amine.

Project description:In the crystal structure of the title compound, C(20)H(14)FN(5)O(2), the pyrazole ring forms dihedral angles of 59.3?(2), 25.6?(2) and 46.0?(2)° with the directly attached 4-fluoro-phenyl, pyridine and nitro-phenyl rings, respectively. The crystal packing is characterized by inter-molecular N-H?N and N-H?O hydrogen bonds.

| S-EPMC3295427 | biostudies-literature

4-(4-Fluoro-phen-yl)-3-(pyridin-4-yl)-1-(2,4,6-trichloro-phen-yl)-1H-pyrazol-5-amine.

Project description:In the title compound, C(20)H(12)Cl(3)FN(4), the pyrazole ring forms dihedral angles of 47.51?(9), 47.37?(9) and 74.37?(9)° with the directly attached 4-fluoro-phenyl, pyridine and 2,4,6-trichloro-phenyl rings, respectively. Only one of the two amino H atoms is involved in hydrogen bonding. The crystal packing is characterized by N-H?N hydrogen bonds, which result in infinite chains parallel to the c axis.

| S-EPMC3435635 | biostudies-literature

5-Methyl-1-[(4-methyl-phen-yl)sulfon-yl]-1H-pyrazol-3-yl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(18)H(18)N(2)O(5)S(2), the tolyl rings are oriented at a dihedral angle of 16.15 (11)° with respect to one another. The 5-methyl-1H-pyrazol-3-ol ring is roughly planar (r.m.s. deviation = 0.0231 Å) and subtends angles of 73.82 (8) and 89.85 (8)° with the tolyl rings. In the crystal, very weak π-π inter-actions between tolyl groups, with centroid-centroid distances of 4.1364 (19) and 4.0630 (16) Å, together with a C-H⋯π contact generate a three-dimensional network.

| S-EPMC3393995 | biostudies-literature

(4-Methyl-phen-yl)[1-(4-methyl-phen-yl)-3-(5-nitro-2-fur-yl)-1H-pyrazol-4-yl]methanone.

Project description:In the title pyrazole compound, C(22)H(17)N(3)O(4), an intra-molecular C-H?O contact generates a seven-membered ring, producing an S(7) ring motif. The furan and pyrazole rings are essentially planar [maximum deviations = 0.004?(1) and 0.004?(2)?Å, respectively] and are almost coplanar, making a dihedral angle of 3.75?(10)°. One of the methyl-phenyl groups is inclined to the pyrazole ring, as indicated by the dihedral angle of 48.41?(9)°. In the crystal structure, mol-ecules are linked into chains along [10] by C-H?O contacts. The crystal structure is further stabilized by ?-? inter-actions [centroid-centroid distance = 3.4437?(10)?Å].

| S-EPMC2972131 | 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