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 | C22H27N3 |
| Molecular Weight | 333.47 g/mol |
| Exact Mass | 333.2205 Da |
| InChI |
InChI=1S/C22H27N3/c1-3-24(4-2)17-11-16-22-21(19-12-7-5-8-13-19)18-23-25(22)20-14-9-6-10-15-20/h5-10,12-15,18H,3-4,11,16-17H2,1-2H3
|
| InChIKey |
YSMKXXAPGPDHQG-UHFFFAOYSA-N
|
| SMILES |
CCN(CC)CCCC1=C(C=NN1C2=CC=CC=C2)C3=CC=CC=C3
|
| Number of Atoms | 52 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 17 |
| XLogP | 4.2 |
