Browse
Submit Data
Databases
API
Help

Dataset Information

9 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,5,3',5'-Tetra-methyl-4,4'-bi(1H-pyrazol-yl) hemihydrate.

ABSTRACT: In the title compound, C(10)H(14)N(4)·0.5H(2)O, the amino H atom of one of the two pyrazole rings is disordered over its two N atoms in a 1:1 ratio. The pyrazole rings are aligned at 60.1?(1)°. In the crystal, two bipyrazolyl mol-ecules are linked by an N-H?N hydrogen bond, generating a dimer; the dimer is connected to the water mol-ecule, which lies on a twofold rotation axis, resulting in the formation of a chain that makes an angle of ca 45.3?(1)° with the ab plane. The chains are cross-linked by N-H?O and O-H?N inter-actions, forming a three-dimensional network.

SUBMITTER: Jin S

PROVIDER: S-EPMC3470248 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,5,3',5'-Tetra-methyl-4,4'-bi(1H-pyrazol-yl) hemihydrate.

Jin Shouwen S Huang Yanfei Y Fang Hao H Wang Tianyi T Ding Liangliang L

Acta crystallographica. Section E, Structure reports online 20120908 Pt 10

In the title compound, C(10)H(14)N(4)·0.5H(2)O, the amino H atom of one of the two pyrazole rings is disordered over its two N atoms in a 1:1 ratio. The pyrazole rings are aligned at 60.1 (1)°. In the crystal, two bipyrazolyl mol-ecules are linked by an N-H⋯N hydrogen bond, generating a dimer; the dimer is connected to the water mol-ecule, which lies on a twofold rotation axis, resulting in the formation of a chain that makes an angle of ca 45.3 (1)° with the ab plane. The chains are cross-linke ...[more]

PMID: 23125692

Similar Datasets

1,1',5,5'-Tetra-methyl-2,2'-diphenyl-4,4'-[p-phenyl-enebis(methyl-idynenitrilo)]di-1H-pyrazol-3(2H)-one.

Project description:In the centrosymmetric title compound, C(30)H(28)N(6)O(2), the dihedral angles between the anti-pyrine ring and the terminal phenyl and central benzene rings are 50.55?(10) and 14.62?(9)°, respectively. Some short inter-molecular C-H?O inter-actions may help to establish the packing. An intramolecular C-H?O hydrogen bond is also present.

| S-EPMC2962109 | biostudies-literature

(R)-N-Methyl-4-[2-(methyl-sulfan-yl)pyrimidin-4-yl]-1-(tetra-hydro-furan-3-yl)-1H-pyrazol-5-amine.

Project description:The chiral center at the substituted atom of the tetra-hydro-furanyl ring in the title compound, C(13)H(17)N(5)OS, has an R configuration. The methyl-sulfanylpyrimidine group and the pyrazole ring are almost coplanar [the maximum deviation from this plane is 0.070?(4)?Å], the N-Me substituent being displaced from the methyl-sulfanylpyrimidine-pyrazole plane by 0.880?(4)?Å. The secondary amine group participates in an intra-molecular hydrogen bond with the pyrimidine N atom in position 3.

| S-EPMC2968494 | biostudies-literature

Racemic N-methyl-4-[2-(methyl-sulfan-yl)-pyrimidin-4-yl]-1-(tetra-hydro-furan-3-yl)-1H-pyrazol-5-amine.

Project description:The title compound, C(13)H(17)N(5)OS, was obtained by cyclo-addition of 2-[2-(methyl-sulfan-yl)pyrimidin-4-yl]-3-oxo-propane-nitrile with (tetra-hydro-furan-3-yl)hydrazine dihydro-chloride and subsequent N-methyl-ation of 4-[2-(methyl-sulfan-yl)-pyrimidin-4-yl]-1-(tetra-hydro-furan-2-yl)-1H-pyrazol-5-amine with methyl iodide. The two mol-ecules in the asymmetric unit have opposite absolute configurations and are related by a noncrystallographic inversion center. Both feature intra-mol-ecular N-H?N hydrogen bonds. The geometry of the mol-ecules is similar to that observed in the structure of a single enanti-omer of the title compound.

| S-EPMC2977768 | biostudies-literature

3-Isopropyl-1-{2-[(1-methyl-1H-tetra-zol-5-yl)sulfan-yl]acet-yl}-2,6-di-phenyl-piperidin-4-one hemihydrate.

Project description:In the title compound, C24H27N5O2S·0.5H2O, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend dihedral angles of 69.7?(1) and 88.7?(1)° with the best plane through the piperidine moiety. In the crystal, symmetry-related mol-ecules are linked through a network of C-H?O and C-H?N inter-actions, the former connecting them into zigzag chains along the c-axis direction and the latter forming an R (2) 2(4)motif. The dimer formation (C-H?N) and the repetition of symmetry-related molecules (C-H?O) along the b-axis direction stabilize the packing mode. The water mol-ecule is located on a twofold rotation axis.

| S-EPMC3884276 | biostudies-literature

Methyl 5-methyl-1-(1H-pyrazol-3-yl)-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C8H9N5O2, contains two independent mol-ecules (A and B) in which the dihedral angles between the triazole and pyrazole rings are 4.80?(14) and 8.45?(16)°. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds into supra-molecular independent A and B chains propagating along the b-axis direction. The crystal structure also features ?-? stacking between the aromatic rings of adjacent chains, the centroid-centroid separations being 3.8001?(15), 3.8078?(17), 3.8190?(14) and 3.8421?(15)?Å.

| S-EPMC4120607 | biostudies-literature

4a-Hy-droxy-3,3,6,6-tetra-methyl-9-[6-(3,3,6,6-tetra-methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-deca-hydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate.

Project description:The pyridine ring in the title compound, C(39)H(47)NO(7)·0.5C(2)H(5)OH·0.5 H(2)O, is connected to one 3,3,6,6-tetra-methyl-1,8-dioxoxanthenyl and one 4a-hy-droxy-3,3,6,6-tetra-methyl-1,8-dioxodeca-hydroxanthenyl substituent in the 2- and 6-positions of the ring. In the former substituent, the six-membered xanthenyl ring adopts a flattened envelope conformation (with the methine C atom as the flap) while in the latter, the six-membered xanthenyl ring adopts a twisted envelope conformation (with the C atom bearing the hy-droxy group representing the flap). The hy-droxy H atom forms an intra-molecular hydrogen bond to the pyridyl N atom. An ethanol solvent mol-ecule is disordered with respect to a water mol-ecule in a 1:1 ratio. The water mol-ecule itself is disordered over two positions of equal occupancy.

| S-EPMC3099750 | 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 ?-? inter-actions between tolyl groups, with centroid-centroid distances of 4.1364?(19) and 4.0630?(16)?Å, together with a C-H?? contact generate a three-dimensional network.

| S-EPMC3393995 | biostudies-literature

Aqua-(4-nitro-phthalato)bis-[2-(1H-pyrazol-3-yl)pyridine]-zinc(II) hemihydrate.

Project description:In the title compound, [Zn(C(8)H(3)NO(6))(C(8)H(7)N(3))(2)(H(2)O)]·0.5H(2)O, the Zn(II) atom shows a distorted octa-hedral ZnN(4)O(2) coordination environment and is bonded to two 3-(2-pyrid-yl)-1H-pyrazole ligands via the N atoms, one monodentate 4-nitro-phthalate ligand and one associated water mol-ecule. Additionally, one water of crystallization, with a site-occupation factor of 0.5, is present. The two 3-(2-pyrid-yl)-1H-pyrazole ligands are planar [r.m.s. deviations = 0.03?(1) and 0.35?(1)?Å] and the dihedral angle between the two planar 3-(2-pyrid-yl)-1H-pyrazole ligands is 67.31?(4)°. Inter-molecular ?-? stacking inter-actions between 3-(2-pyrid-yl)-1H-pyrazole ligands with a face-to-face separation of 3.64?(1)?Å are observed. Moreover, the crystal structure is stabilized by O-H?O and N-H?O hydrogen bonds between the water of crystallization, the associated water mol-ecule and the 3-(2-pyrid-yl)-1H-pyrazole ligands.

| S-EPMC3050407 | biostudies-literature

1,1'-[(Biphenyl-4,4'-di-yl)bis-(methyl-ene)]di-1H-imidazol-3-ium tetra-chlorido-mercurate(II).

Project description:In the title compound, (C(20)H(20)N(4))[HgCl(4)], the Hg(II) ion is four-coordinated in a tetra-hedral environment defined by four chloride ions. The dihedral angle between the two phenyl rings is 32.83?(15)°. The protonated 1,1'-[(biphenyl-4,4'-di-yl)bis-(meth-yl-ene)]di-1H-imidazol-3-ium cations, showing a cis conformation, link the [HgCl(4)](2-) anions into an R(4) (4)(42) motif via N-H?Cl hydrogen bonds.

| S-EPMC3238662 | biostudies-literature

Chloridobis[2-(1,5-dimethyl-1H-pyrazol-3-yl-?N)-1-methyl-1H-imidazole-?N]copper(II) chloride methanol hemisolvate tetra-hydrate.

Project description:In the title compound, [CuCl(C(9)H(12)N(4))(2)]Cl·0.5CH(3)OH·4H(2)O, the Cu(II) ion adopts a distorted trigonal-bipyramidal coordination arising from two bidentate ligands and a Cl(-) anion. The two heterocyclic ligands are planar with dihedral angles of 3.4?(1) and 0.7?(1)° between the pyrazole and imidazole rings. In the crystal, water mol-ecules and uncoordinated chloride anions form an O-H?Cl and O-H?O hydrogen-bonded sheet parallel to (100) which lies between two layers of complex mol-ecules. The packing is further stabilized by C-H?Cl and C-H?O hydrogen bonds. The methanol solvent mol-ecule is disordered across a centre of inversion.

| S-EPMC2979776 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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