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 | C19H23N3O4 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.1689 Da |
| InChI |
InChI=1S/C19H23N3O4/c1-25-18(23)15-16(19(24)26-2)21-22(14-11-7-4-8-12-14)17(15)20-13-9-5-3-6-10-13/h4,7-8,11-13,20H,3,5-6,9-10H2,1-2H3
|
| InChIKey |
QJRUDDAOMHAWML-UHFFFAOYSA-N
|
| SMILES |
COC(=O)C1=C(NC2CCCCC2)N(C3=CC=CC=C3)N=C1C(=O)OC
|
| Number of Atoms | 49 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 18 |
| XLogP | 3.6 |
