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 | C16H11N3O2S |
| Molecular Weight | 309.34 g/mol |
| Exact Mass | 309.0572 Da |
| InChI |
InChI=1S/C16H11N3O2S/c17-11-12-6-8-13(9-7-12)15-10-16(19-18-15)22(20,21)14-4-2-1-3-5-14/h1-10H,(H,18,19)
|
| InChIKey |
ASPNUXOARCEWNT-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)S(=O)(=O)C2=NNC(=C2)C3=CC=C(C=C3)C#N
|
| Number of Atoms | 33 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 22 |
| XLogP | 1.8 |
