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 | C13H10N2OS |
| Molecular Weight | 242.30 g/mol |
| Exact Mass | 242.0514 Da |
| InChI |
InChI=1S/C13H10N2OS/c16-12-4-2-1-3-10(12)13-11(7-14-15-13)9-5-6-17-8-9/h1-8,16H,(H,14,15)
|
| InChIKey |
XUURPAAMYVSRBQ-UHFFFAOYSA-N
|
| SMILES |
C1=CC(=C(C=C1)O)C2=NNC=C2C3=CSC=C3
|
| Number of Atoms | 27 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 16 |
| XLogP | 2.7 |