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 | C14H12N2S |
| Molecular Weight | 240.33 g/mol |
| Exact Mass | 240.0721 Da |
| InChI |
InChI=1S/C14H12N2S/c1-16-13(11-6-3-2-4-7-11)10-12(15-16)14-8-5-9-17-14/h2-10H,1H3
|
| InChIKey |
BOBPZPKIJWVCEK-UHFFFAOYSA-N
|
| SMILES |
CN1C(=CC(=N1)C2=CC=CS2)C3=CC=CC=C3
|
| Number of Atoms | 29 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 15 |
| XLogP | 2.8 |