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 C19H13ClN2S
Molecular Weight 336.84 g/mol
Exact Mass 336.0488 Da
InChI
InChI=1S/C19H13ClN2S/c20-15-10-8-14(9-11-15)18-13-17(19-7-4-12-23-19)21-22(18)16-5-2-1-3-6-16/h1-13H
InChIKey
QRMGHIZSDHMHAE-UHFFFAOYSA-N
SMILES
C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C4=CC=C(C=C4)Cl
Number of Atoms 36
Number of H-Bond Acceptors 2
Number of H-Bond Donors 0
Atoms in the Largest π-System 21
XLogP 3.7
Zoomed SVG