Multicomponent syntheses of pyrazoles via (3 + 2)-cyclocondensation and (3 + 2)-cycloaddition key steps

Ignaz Betcke, Alissa C. Götzinger, Maryna M. Kornet and Thomas J. J. Müller
Beilstein J. Org. Chem. 2024, 20, 2024–2077. https://doi.org/10.3762/bjoc.20.178

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C22H24N2S2
Molecular Weight 380.57 g/mol
Exact Mass 380.1381 Da
InChI
InChI=1S/C22H24N2S2/c1-3-5-16-19-20(22(25)26-4-2)21(17-12-8-6-9-13-17)24(23-19)18-14-10-7-11-15-18/h6-15H,3-5,16H2,1-2H3
InChIKey
WXBUXGDMCVMOGM-UHFFFAOYSA-N
SMILES
CCCCC1=NN(C2=CC=CC=C2)C(=C1C(=S)SCC)C3=CC=CC=C3
Number of Atoms 50
Number of H-Bond Acceptors 2
Number of H-Bond Donors 0
Atoms in the Largest π-System 19
XLogP 5.3
Zoomed SVG