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 | C17H15N5S |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.1048 Da |
| InChI |
InChI=1S/C17H15N5S/c1-21-16(10-14(19-21)17-8-5-9-23-17)15-12-22(20-18-15)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3
|
| InChIKey |
MBIXJRPPQRBSEE-UHFFFAOYSA-N
|
| SMILES |
CN1C(=CC(=N1)C2=CC=CS2)C3=CN(CC4=CC=CC=C4)N=N3
|
| Number of Atoms | 38 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 14 |
| XLogP | 2.5 |
