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 | C17H16ClN3OS |
| Molecular Weight | 345.85 g/mol |
| Exact Mass | 345.0703 Da |
| InChI |
InChI=1S/C17H16ClN3OS/c18-13-3-5-14(6-4-13)21-17(20-7-9-22-10-8-20)12-15(19-21)16-2-1-11-23-16/h1-6,11-12H,7-10H2
|
| InChIKey |
IXXNYOXTXPNEPS-UHFFFAOYSA-N
|
| SMILES |
C1=CSC(=C1)C2=NN(C3=CC=C(C=C3)Cl)C(=C2)N4CCOCC4
|
| Number of Atoms | 39 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 16 |
| XLogP | 3.2 |