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 | C13H16N3O5P |
| Molecular Weight | 325.26 g/mol |
| Exact Mass | 325.0828 Da |
| InChI |
InChI=1S/C13H16N3O5P/c1-3-20-22(19,21-4-2)13-9-12(14-15-13)10-5-7-11(8-6-10)16(17)18/h5-9H,3-4H2,1-2H3,(H,14,15)
|
| InChIKey |
XRTRQBKXRSKBAU-UHFFFAOYSA-N
|
| SMILES |
CCOP(=O)(C1=NNC(=C1)C2=CC=C(C=C2)[N+](=O)[O-])OCC
|
| Number of Atoms | 38 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 18 |
| XLogP | 2.1 |
