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 | C17H10N2O2S3 |
| Molecular Weight | 370.47 g/mol |
| Exact Mass | 369.9904 Da |
| InChI |
InChI=1S/C17H10N2O2S3/c20-16(11-5-2-8-23-11)14-13(10-4-1-7-22-10)15(19-18-14)17(21)12-6-3-9-24-12/h1-9H,(H,18,19)
|
| InChIKey |
XYPQTDHNEUDADK-UHFFFAOYSA-N
|
| SMILES |
C1=CSC(=C1)C2=C(C(=O)C3=CC=CS3)NN=C2C(=O)C4=CC=CS4
|
| Number of Atoms | 34 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 21 |
| XLogP | 3.3 |
