Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Methoxy-methyl-4-phen-oxy-1H-pyrazol-3-ol.

ABSTRACT: In the title compound, C(11)H(12)N(2)O(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.

SUBMITTER: Shahani T

PROVIDER: S-EPMC2971925 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-Methoxy-methyl-4-phen-oxy-1H-pyrazol-3-ol.

Shahani Tara T Fun Hoong-Kun HK Ragavan R Venkat RV Vijayakumar V V Sarveswari S S

Acta crystallographica. Section E, Structure reports online 20091128 Pt 12

In the title compound, C(11)H(12)N(2)O(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. ...[more]

PMID: 21578948

Similar Datasets

3-Ethyl-4-phen-oxy-1-(2,2,2-trifluoro-eth-yl)-1H-pyrazol-5-ol.

Project description:The title compound, C(13)H(13)F(3)N(2)O(2), crystallizes with two independent mol-ecules in the asymmetric unit, with different conformations of their ethyl side chains. The dihedral angles formed between the 1H-pyrazole and benzene rings in the two mol-ecules are 79.44?(6) and 77.81?(6)°. In the crystal, mol-ecules are linked by O?H-N hydrogen bonds into chains propagating along [001] and the packing is further stabilized by ?-? inter-actions [centroid-centroid separations = 3.5409?(10) and 3.6335?(10)?Å].

| S-EPMC3007551 | biostudies-literature

1-Methyl-3-trifluoro-methyl-1H-pyrazol-5-ol.

Project description:In the title compound, C(5)H(5)F(3)N(2)O, the F atoms are disordered over two sets of sites in a 0.64 (3):0.36 (3) ratio. In the crystal structure, O-H⋯N hydrogen bonds link the mol-ecules into chains and a short C-H⋯F contact also occurs.

| S-EPMC2970220 | biostudies-literature

4-Methyl-5-phenyl-1H-pyrazol-3-ol.

Project description:The title compound, C(10)H(10)N(2)O, crystallizes with two independent mol-ecules in the asymmetric unit, having closely comparable geometries. The dihedral angles between the 1H-pyrazole and benzene rings in the two mol-ecules are 39.57 (14) and 41.95 (13)°. The two mol-ecules are each connected to neighbouring mol-ecules by pairs of inter-molecular O-H⋯N hydrogen bonds, forming dimers with R(2) (2)(8) ring motifs. These dimers are further linked into R(4) (4)(10) ring motifs by inter-molecular N-H⋯O hydrogen bonds, forming chains along [101]. The crystal structure is further stabilized by a C-H⋯π inter-action.

| S-EPMC3006807 | biostudies-literature

1-(4-Chloro-phen-yl)-1H-pyrazol-3-ol.

Project description:In the title compound, C(9)H(7)ClN(2)O, the dihedral angle between the aromatic ring planes is 11.0 (2)°. In the crystal, inversion dimers linked by pairs of O-H⋯N hydrogen bonds generate R(2) (2)(8) loops.

| S-EPMC2980223 | biostudies-literature

(2E)-2-[(3-Methyl-5-phen-oxy-1-phenyl-1H-pyrazol-4-yl)methyl-idene]hydrazinecarbothio-amide.

Project description:In the title compound, C(18)H(17)N(5)OS, the mean plane of the pyrazole ring [maximum deviation = 0.0031 (12) Å] forms dihedral angles of 19.6 (4) and 9.3 (5)° with the two disorder components of the N-bound benzene ring (with equal occupancies for the two orientations) and a dihedral angle of 72.58 (8)° with the C-O-bonded benzene ring. The mol-ecule exists in a trans conformation with respect to the N=C bond [1.2792 (19) Å]. The mol-ecular structure features an intra-molecular C-H⋯O hydrogen bond, forming an S(6) ring. In the crystal, N-H⋯N and N-H⋯S hydrogen bonds result in the formation of zigzag layers lying parallel to (10-1).

| S-EPMC3393955 | biostudies-literature

(4Z)-4-[(4-Methoxy-benzyl-amino)(phen-yl)methyl-ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(25)H(23)N(3)O(2), the dihedral angles formed by the pyrazolone ring with the three aromatic rings are 14.59 (7), 79.35 (5) and 87.10 (6)°. Three intra-molecular C-H⋯O, C-H⋯N and N-H⋯O hydrogen-bond inter-actions are present. The crystal structure is stabilized by two weak inter-molecular C-H⋯O and C-H⋯N hydrogen-bond inter-actions.

| S-EPMC2971322 | biostudies-literature

(4Z)-4-[(2E)-1-Hydr-oxy-3-(4-methoxy-phen-yl)prop-2-en-ylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(20)H(18)N(2)O(4), is a chalcone derivative of pyrazole. The pyrazole ring is inclined at a dihedral angle of 19.29 (12)° to the methoxy-phenyl ring mean plane, and by 1.19 (13)° to the phenyl ring. The mol-ecular structure is stabilized by an intra-molecular O-H⋯O hydrogen bond, making an almost planar (r.m.s. deviation = 0.0243 Å) six membered ring.

| S-EPMC2972098 | biostudies-literature

1-(4-Methoxy-phen-yl)-3-phenyl-1H-pyrazol-5-amine.

Project description:The synthesis of the title compound, C(16)H(15)N(3)O, is regiospecific and single-crystal X-ray diffraction provides the only means of unambiguous structural analysis, with the benzene ring bonded to the imine C atom. The phenyl ring and the essentially planar (r.m.s. deviation 0.0354 Å) methoxy-benzene group are rotated by 29.41 (5) and 37.01 (5)°, respectively, from the central pyrazole ring. An inter-molecular N-H⋯N hydrogen bond links symmetry-related mol-ecules into a C(5) chain, which runs parallel to the b axis.

| S-EPMC2977835 | biostudies-literature

4-[(4-Chloro-phen-yl)(5-hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the the title compound, C(27)H(23)ClN(4)O(2), the chloro-phenyl ring forms dihedral angles of 77.70 (9) and 86.65 (9)°, respectively, with the pyrazol-3-one and pyrazole rings. The phenyl rings attached to the pyrazole rings are twisted away from them [dihedral angles 33.80 (9) and 40.34 (10)°]. An intramolecular O-H⋯O hydrogen bond generates an S(8) ring motif. The mol-ecules are linked into chains running along the c axis by N-H⋯N hydrogen bonds, and the chains are cross-linked via C-H⋯O hydrogen bonds and C-H⋯π inter-actions involving the chloro-phenyl ring.

| S-EPMC2959842 | biostudies-literature

4-({4-[1-(Methoxy-imino)eth-yl]anilino}(phen-yl)methyl-ene)-3-methyl-2-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(26)H(24)N(4)O(2), the dihedral angles between the central pyrazole ring and the other three benzene rings are 40.02 (3), 77.51 (5) and 55.72 (3)°. A strong intra-molecular N-H⋯O hydrogen bond forms a six-membered ring with an S(6) motif. In the crystal structure, a weak inter-molecular C-H⋯N inter-action with graph-set motif R(2) (2)(8) and C-H⋯O hydrogen bonds link each mol-ecule to three others, forming an infinite two-dimensional supra-molecular structure.

| S-EPMC2971858 | 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