5,6-Dimethyl-4-(thio­phen-2-yl)-1H-pyrazolo­[3,4-b]pyridin-3-amine

In the title mol­ecule, C12H12N4S, the thio­phene ring is disordered over two orientations with a refined site-occupancy ratio of 0.777 (4):0.223 (4). The pyrazolo­pyridine ring system is essentially planar with an r.m.s. deviation of 0.0069 (3) Å and makes dihedral angles of 82.8 (2) and 72.6 (5)°, respectively, with the major and minor components of the thio­phene ring. In the crystal, mol­ecules are linked into a chain along the a axis by a pair of N—H⋯N(pyrazole) hydrogen bonds and a pair of N—H⋯N(pyridine) hydrogen bonds, both having a centrosymmetric R 2 2(8) graph-set motif. A C—H⋯π inter­action is also present

3-(1H-Imidazol-1-yl)-1-phenyl­propan-1-ol

In the title compound, C12H14N2O, the imidazole ring forms a dihedral angle of 66.73 (5)° with the phenyl ring. In the crystal, mol­ecules are linked via O—H⋯N and C—H⋯O hydrogen bonds into sheets lying parallel to (100). The crystal structure is further consolidated by C—H⋯π inter­actions

Ethyl 1-(4-methyl­phen­yl)-5-phenyl-4-phenyl­sulfon­yl-1H-pyrazole-3-carboxyl­ate

The title compound, C25H22N2O4S, features a tetra-substituted pyrazole ring. The dihedral angles formed between the five-membered ring (r.m.s. deviation = 0.007 Å) and the N- and C-bound phenyl rings are 48.10 (7) and 72.01 (7) °, respectively, indicating that the planes through the residues are significantly twisted from the plane through the heterocycle. The ester-CO2 group is also twisted out of this plane, with an O—C—C—N torsion angle of −29.04 (11)°. The sulfonyl-O atoms lie to one side of the pyrazole plane and the sulfonyl­phenyl ring to the other. The dihedral angle between the two ring planes is 70.63 (7) °. Supra­molecular arrays are formed in the crystal structure sustained by C—H⋯O and C—H⋯π(pyrazole) inter­actions and methyl-C—H⋯π(N-bound benzene) contacts

1-(4-Methyl­phen­yl)-2-(phenyl­sulfon­yl)ethanone

In the title compound, C15H14O3S, the benzene and phenyl rings make a dihedral angle of 33.56 (16)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds into a layer parallel to the ab plane

Multistage Fragmentation of Ion Trap Mass Spectrometry System and Pseudo-MS 3

A new approach was recently introduced to improve the structure elucidation power of tandem mass spectrometry simulating the MS3 of ion trap mass spectrometry system overcoming the different drawbacks of the latter. The fact that collision induced dissociation in the triple quadrupole mass spectrometer system provides richer fragment ions compared to those achieved in the ion trap mass spectrometer system utilizing resonance excitation. Moreover, extracting comprehensive spectra in the ion trap needs multistage fragmentation, whereas similar fragment ions may be acquired from one stage product ion scan using the triple quadrupole mass spectrometer. The new strategy was proven to enhance the qualitative performance of tandem mass spectrometry for structural elucidation of different chemical entities. In the current study we are endeavoring to prove our hypothesis of the efficiency of the new pseudo-MS3 technique via its comparison with the MS3 mode of ion trap mass spectrometry system. Ten pharmacologically and synthetically important (E)-3-(dimethylamino)-1-arylprop-2-en-1-ones (enaminones 4a–j) were chosen as model compounds for this study. This strategy permitted rigorous identification of all fragment ions using triple quadrupole mass spectrometer with sufficient specificity. It can be used to elucidate structures of different unknown components. The data presented in this paper provide clear evidence that our new pseudo-MS3 may simulate the MS3 of ion trap spectrometry system

Synthesis and X-Ray Structure of (1Z,2Z)-1,2-Bis(2- (phenylsulfonyl)-1-(4-tolyl)ethylidene)hydrazine

The title compound (1Z,2Z)-1,2-bis(2-(phenylsulfonyl)-1-(4-tolyl)ethylidene)hydrazine (5) was prepared, in 78% yield, by the reaction of 2-(phenylsulfonyl)-1-(4-tolyl)ethan-1-one (3) with hydrazine hydrate in acetic acid at 90 ∘ C under microwave irradiation in a closed vessel with power 100 W for 3 min. The structure of the newly synthesized compound was established under the basis of its IR, mass, 1 H NMR, and X-ray single crystal analysis

Synthesis, Biological Evaluation and 2D-QSAR Study of Halophenyl Bis-Hydrazones as Antimicrobial and Antitubercular Agents

In continuation of our endeavor towards the development of potent and effective antimicrobial agents, three series of halophenyl bis-hydrazones (14a–n, 16a–d, 17a and 17b) were synthesized and evaluated for their potential antibacterial, antifungal and antimycobacterial activities. These efforts led to the identification of five molecules 14c, 14g, 16b, 17a and 17b (MIC range from 0.12 to 7.81 μg/mL) with broad antimicrobial activity against Mycobacterium tuberculosis; Aspergillus fumigates; Gram positive bacteria, Staphylococcus aureus, Streptococcus pneumonia, and Bacillis subtilis; and Gram negative bacteria, Salmonella typhimurium, Klebsiella pneumonia, and Escherichia coli. Three of the most active compounds, 16b, 17a and 17b, were also devoid of apparent cytotoxicity to lung cancer cell line A549. Amphotericin B and ciprofloxacin were used as references for antifungal and antibacterial screening, while isoniazid and pyrazinamide were used as references for antimycobacterial activity. Furthermore, three Quantitative Structure Activity Relationship (QSAR) models were built to explore the structural requirements controlling the different activities of the prepared bis-hydrazones