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 | C15H15N3O6 |
| Molecular Weight | 333.30 g/mol |
| Exact Mass | 333.0961 Da |
| InChI |
InChI=1S/C15H15N3O6/c1-3-23-14(19)12-11(13(17-16-12)15(20)24-4-2)9-6-5-7-10(8-9)18(21)22/h5-8H,3-4H2,1-2H3,(H,16,17)
|
| InChIKey |
ICUJKQLNYVCQRU-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=C(C2=CC(=CC=C2)[N+](=O)[O-])C(=NN1)C(=O)OCC
|
| Number of Atoms | 39 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 20 |
| XLogP | 2.9 |
