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 | C16H8N2O3S |
| Molecular Weight | 308.31 g/mol |
| Exact Mass | 308.0256 Da |
| InChI |
InChI=1S/C16H8N2O3S/c19-14-8-4-1-2-5-9(8)15(20)12-11(14)13(18-17-12)16(21)10-6-3-7-22-10/h1-7H,(H,17,18)
|
| InChIKey |
HQOATTDYAYADLO-UHFFFAOYSA-N
|
| SMILES |
C1=CC2=C(C=C1)C(=O)C3=C(C(=NN3)C(=O)C4=CC=CS4)C2=O
|
| Number of Atoms | 30 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 21 |
| XLogP | 2.3 |
