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 | C21H27N3O4 |
| Molecular Weight | 385.46 g/mol |
| Exact Mass | 385.2002 Da |
| InChI |
InChI=1S/C21H27N3O4/c1-3-27-20(25)17-18(21(26)28-4-2)23-24(16-13-9-6-10-14-16)19(17)22-15-11-7-5-8-12-15/h6,9-10,13-15,22H,3-5,7-8,11-12H2,1-2H3
|
| InChIKey |
ATMARCVHTCCISI-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=C(NC2CCCCC2)N(C3=CC=CC=C3)N=C1C(=O)OCC
|
| Number of Atoms | 55 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 18 |
| XLogP | 4.4 |
