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PubMed2004

An aza-steroidal [17,16-c]pyrazole derivative: 2'-(p-fluorophenyl)-17a-aza-2'H-pyrazolo[4',3':16,17]-D-homoandrost-4-en-3-one.

The asymmetric unit of the title compound, C(26)H(30)FN(3)O, contains two crystallographically independent molecules, the core skeletons of which have the same absolute configuration and almost identical conformations, except for differences in the orientation of the p-fluorophenyl ring. The tetrahydropyridine ring adopts a half-chair conformation, while the cyclohexenone ring has a slightly distorted envelope conformation. The cyclohexane rings have chair conformations, sometimes slightly distorted. Intermolecular N-H.O, N-H.N and C-H.F interactions and an intramolecular C-H.N interaction are observed.

Journal Article↗
PubMed2004

5-Amino-3-tert-butyl-1-(4-nitrophenyl)-1H-pyrazole forms hydrogen-bonded sheets of alternating R2(2)(20) and R6(6)(32) rings.

Molecules of the title compound, C13H16N4O2, are linked by one N-H...O hydrogen bond [H...O = 2.47 A, N...O = 3.326 (2) A and N-H...O = 166 degrees ] and one N-H...N hydrogen bond [H...N = 2.19 A, N...N = 3.063 (2) A and N-H...N = 173 degrees ] into sheets containing alternating R2(2)(20) and R6(6)(32) rings, both types of which are centrosymmetric.

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PubMed2004

Tris[4-(1H-pyrazol-3-yl)-3-azabut-3-enyl]amine iron(II) diperchlorate monohydrate.

In the title complex, [Fe(C(18)H(24)N(10))](ClO(4))(2).H(2)O, the complex cation adopts a capped trigonal antiprismatic stereochemistry, with a long Fe-amine interaction [2.7468 (16) A]. The Fe centre in the asymmetric unit is fully high-spin at 100 K. Hydrogen bonding assembles dimeric units, which are then linked by further hydrogen bonding into chains running parallel to the crystallographic a axis.

Journal Article↗
PubMed2004

Catena-poly[[bis(1H-benzotriazole-kappaN3)cobalt(II)]-di-mu-tricyanomethanido-kappa2N:N'] and catena-poly[[bis(3,5-dimethyl-1H-pyrazole-kappaN2)manganese(II)]-di-mu-tricyanomethanido-kappa2N:N'].

Two new one-dimensional coordination polymers, viz. the title compounds, [Co[C(CN)(3)](2)(C(6)H(5)N(3))(2)](n), (I), and [Mn[C(CN)(3)](2)(C(5)H(8)N(2))(2)](n), (II), have been synthesized and characterized by X-ray diffraction. Both complexes consist of linear chains with double 1,5-tricyanomethanide bridges between neighbouring divalent metal ions. The Co and Mn atoms are located on centres of inversion. In (I), the coordination environment of the Co(II) atom is that of an elongated octahedron. The Co(II) atom is coordinated in the equatorial plane by four nitrile N atoms of four bridging tricyanomethanide ions, with Co-N distances of 2.106 (2) and 2.110 (2) A, and in the apical positions by two N atoms from the benzotriazole ligands, with a Co-N distance of 2.149 (2) A. The [Co[C(CN)(3)](2)(C(6)H(5)N(3))(2)] units form infinite chains extending along the a axis. These chains are crosslinked via a hydrogen bond between the uncoordinated nitrile N atom of a tricyanomethanide anion and the H atom on the uncoordinated N atom of a benzotriazole ligand from an adjacent chain, thus forming a three-dimensional network structure. In (II), the Mn(II) atom also adopts a slightly distorted octahedral geometry, with four nitrile N atoms of tricyanomethanide ligands [Mn-N = 2.226 (2) and 2.227 (2) A] in equatorial positions and two N atoms of the monodentate 3,5-dimethylpyrazole ligands [Mn-N = 2.231 (2) A] in the axial sites. In (II), one-dimensional polymeric chains extending along the b axis are formed, with tricyanomethanide anions acting as bidentate bridging ligands. A hydrogen bond between the uncoordinated nitrile N atom of the tricyanomethanide ligand and the H atom on the uncoordinated N atom of a 3,5-dimethylpyrazole group from a neighbouring chain links the molecule into a two-dimensional layered structure.

Journal Article↗
PubMed2004

N-[(1E)-Amino[3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]methylene]-1H-imidazole-1-carboxamide.

In the title compound, C(16)H(18)N(6)O, an N-carbonylimidazole derivative of pyrazoline-1-carboximidamide, the pi-electron density of the N atom in the 1-position on the pyrazoline ring is delocalized through the amidine moiety and the adjacent carbonyl group. The imidazole ring, though coplanar with the rest of the molecule, is deconjugated. The pyrazoline ring adopts a flat-envelope conformation, having the substituted phenyl ring oriented perpendicular to the mean plane of the heterocycle. Both of the two potential hydrogen-bond donors are involved in intramolecular hydrogen-bonding interactions.

Journal Article↗
PubMed2004

rac-3-(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-phenylthiazolidin-4-one: sheets built from N-H...N and C-H...pi(arene) hydrogen bonds.

The title compound, C19H18N4OS, crystallizes in space group P1 with Z' = 2. The two molecules in the selected asymmetric unit are nearly enantiomorphous. The molecules are linked by two N-H...N hydrogen bonds [H...N both 2.20 A, N...N = 3.064 (3) and 3.077 (3) A, and N-H...N = 165 and 172 degrees] into C(2)2(10) chains, and these chains are linked into sheets by two independent C-H...pi(arene) hydrogen bonds.

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PubMed2006

An oximino tautomer of 1-n-decyl-4-hydroxyimino-3-methyl-1H-pyrazol-5(4H)-one.

The title compound, C14H25N3O2, consists of a five-membered heterocyclic ring to which a pendant decyl group is attached. The oximino tautomeric character of the molecule is clearly defined by the distribution of well defined double bonds in the heterocycle region (one C=O and two C=N). The most conspicuous packing interaction is the strong intermolecular hydrogen bond linking the oximino OH group and the carbonyl O atom to define broad planar hydrophilic strips running along the unique b axis. The alkyl chains adopt a fully extended conformation and lie almost at right angles to these one-dimensional structures, defining their hydrophobic counterpart.

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PubMed2006

A unique tautomer of 1-n-hexyl-3-phenyl-1H-pyrazol-5-ol.

In the title compound, C15H20N2O, the bond distances and angles are consistent with the presence of the hydroxy tautomer. This tautomer was unambiguously determined by the clear presence of a H atom bonded to oxygen, as well as the total absence of any residual electron density around the N atom in the heterocycle, thus precluding any possibility of desmotropism.

Journal Article↗
PubMed2005

Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1H-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II).

A novel pyrazolylpyrimidine ligand (L) and its complex CuLCl(2) were prepared and structurally characterized. The simultaneous crystallization of three polymorphs of CuLCl(2), green (G), emerald green (EG) and orange (O), was discovered. The molecular structures vary only slightly between the three forms. The Cu atom forms four coordinate bonds with the two N and two Cl atoms, and a shortened Cu...H contact with an H atom of the phenyl ring in L. The structural difference between polymorphs was analyzed with the boundary surfaces of molecular Voronoi-Dirichlet polyhedra. The difference in colour of the polymorphs is likely to be due to the different pi-pi stackings. There is no stacking in the G modification, but EG and O polymorphs demonstrate face-to-face and slipped stacking, resulting in dimers and infinite chains, respectively. The EG and O polymorphs are packed according to the hexagonal close-packing motif, while in G no special topology is found.

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PubMed1975

Antinative DNA antibodies as a reaction to pyrazole drugs.

A case history is presented of the occurrence of a high binding capacity for native DNA in the serum of a patient on phenylbutazone. This reverted to normal on stopping the drug. The patient also had a reversible neutropenia and leucopenia, and it is suggested that the high anti-DNA binding capacity was a feature of a drug-induced lupus-like phenomenon.

Antibodies↗
PubMed2005

Synthesis and antitumor activity of novel pyrimidinyl pyrazole derivatives. III. Synthesis and antitumor activity of 3-phenylpiperazinyl-1-trans-propenes.

A series of novel 3-[4-phenyl-1-piperazinyl]-1-[5-methyl-1-(2-pyrimidinyl)-4-pyrazolyl]-1-trans-propenes and related compounds were synthesized and evaluated by their cytotoxic activity against several tumor cell lines in vitro and in vivo antitumor activity against some tumor models when administered both intraperitoneally and orally. Compounds with the 3-chloropyridin-2-yl group (9g) and the 3-fluoro-5-substituted phenylpiperazinyl group (29b, c, and e) showed significantly potent cytotoxicity by in vitro testing. Among them, the 3-cyano-5-fluorophenyl derivative (29b) exhibited potent antitumor activity against several tumor cells including human carcinoma without causing undesirable effects in mice.

Animals↗