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 | C18H17N3O |
| Molecular Weight | 291.35 g/mol |
| Exact Mass | 291.1372 Da |
| InChI |
InChI=1S/C18H17N3O/c1-2-19-18(22)15-11-7-6-10-14(15)17-12-16(20-21-17)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,19,22)(H,20,21)
|
| InChIKey |
YTZCDDGMQFBYDY-UHFFFAOYSA-N
|
| SMILES |
CCNC(=O)C1=C(C=CC=C1)C2=CC(=NN2)C3=CC=CC=C3
|
| Number of Atoms | 39 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 20 |
| XLogP | 2.8 |
