AMHB:(anti) aromaticity-modulated hydrogen bonding
This in silico survey shows that changes in the (anti) aromatic character of π-conjugated
heterocycles can be used to fine-tune their hydrogen (H-) bond strengths. Upon H-bonding …
heterocycles can be used to fine-tune their hydrogen (H-) bond strengths. Upon H-bonding …
β-Keto esters from ketones and ethyl chloroformate: a rapid, general, efficient synthesis of pyrazolones and their antimicrobial, in silico and in vitro cytotoxicity studies
Background Pyrazolones are traditionally synthesized by the reaction of β-keto esters with
hydrazine and its derivatives. There are methods to synthesize β-keto esters from esters and …
hydrazine and its derivatives. There are methods to synthesize β-keto esters from esters and …
[PDF][PDF] 5-Ethyl-4-methyl-1H-pyrazol-3 (2H)-one
T Shahani, HK Fun, RV Ragavan… - … Section E: Structure …, 2010 - journals.iucr.org
In the title compound, C6H10N2O, the 2, 3-dihydro-1H-pyrazole ring is approximately
planar, with a maximum deviation of 0.013 (1) Å. Pairs of intermolecular N—H⋯ O hydrogen …
planar, with a maximum deviation of 0.013 (1) Å. Pairs of intermolecular N—H⋯ O hydrogen …
[PDF][PDF] 5-Pentyl-4-phenylsulfonyl-1H-pyrazol-3-ol
T Shahani, HK Fun, RV Ragavan… - … Section E: Structure …, 2010 - journals.iucr.org
In the title compound, C14H18N2O3S, the 1H-pyrazole ring is approximately planar, with a
maximum deviation of 0.005 (1) Å. The dihedral angle formed between the 1H-pyrazole and …
maximum deviation of 0.005 (1) Å. The dihedral angle formed between the 1H-pyrazole and …
Simple, fast and efficient synthesis of β-keto esters from the esters of heteroaryl compounds, its antimicrobial study and cytotoxicity towards various cancer cell lines
A series of β-keto esters were synthesized from heteroaryl esters and ethyl acetate using
LiHMDS as base at− 50 to− 30° C. The increase in yields of cross condensed product were …
LiHMDS as base at− 50 to− 30° C. The increase in yields of cross condensed product were …
[PDF][PDF] 4-Methyl-5-phenyl-1H-pyrazol-3-ol
T Shahani, HK Fun, RV Ragavan… - … Section E: Structure …, 2010 - journals.iucr.org
The title compound, C10H10N2O, crystallizes with two independent molecules in the
asymmetric unit, having closely comparable geometries. The dihedral angles between the …
asymmetric unit, having closely comparable geometries. The dihedral angles between the …
Three closely related 4, 5, 6, 7-tetrahydro-1H-pyrazolo [4, 3-c] pyridines: synthesis, molecular conformations and hydrogen bonding in zero, one and two dimensions
BK Sagar, KB Harsha, HS Yathirajan… - … Section C: Structural …, 2017 - journals.iucr.org
In each of 1-(4-fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl) phenyl]-4, 5, 6, 7-
tetrahydro-1H-pyrazolo [4, 3-c] pyridine, C21H19F4N3O2S,(I), 1-(4-chlorophenyl)-5 …
tetrahydro-1H-pyrazolo [4, 3-c] pyridine, C21H19F4N3O2S,(I), 1-(4-chlorophenyl)-5 …
[PDF][PDF] 5-Ethyl-2-(4-fluorophenyl)-4-phenoxy-1H-pyrazol-3 (2H)-one
T Shahani, HK Fun, RV Ragavan… - … Section E: Structure …, 2011 - journals.iucr.org
In the title compound, C17H15FN2O2, the essentially planar pyrazole ring [maximum
deviation= 0.026 (1) Å] makes dihedral angles of 72.06 (7) and 33.05 (7)°, with the phenyl …
deviation= 0.026 (1) Å] makes dihedral angles of 72.06 (7) and 33.05 (7)°, with the phenyl …
[HTML][HTML] 4-{2-[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-3-yl] thiazol-4-yl} benzonitrile
T Shahani, HK Fun, RV Ragavan… - … Section E: Structure …, 2010 - scripts.iucr.org
The asymmetric unit of the title compound, C25H14ClFN4S, contains two independent
molecules (A and B). Each molecule consists of five rings, namely chlorophenyl …
molecules (A and B). Each molecule consists of five rings, namely chlorophenyl …
[PDF][PDF] 1-(4-Fluorophenyl)-3-methyl-4-phenylsulfanyl-1H-pyrazol-5 (4H)-one
T Shahani, HK Fun, RV Ragavan… - … Section E: Structure …, 2010 - journals.iucr.org
The title compound, C16H13FN2OS, has undergone enol-to-keto tautomerism during the
crystallization process. The 1H-pyrazole-5-one ring [maximum deviation= 0.0198 (11) Å] is …
crystallization process. The 1H-pyrazole-5-one ring [maximum deviation= 0.0198 (11) Å] is …