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 | C18H30N3O3P |
| Molecular Weight | 367.42 g/mol |
| Exact Mass | 367.2025 Da |
| InChI |
InChI=1S/C18H30N3O3P/c1-23-25(22,24-2)18-17(16(14-19)20-21-18)15-12-10-8-6-4-3-5-7-9-11-13-15/h15H,3-13H2,1-2H3,(H,20,21)
|
| InChIKey |
YHCLIRVIOGXKMU-UHFFFAOYSA-N
|
| SMILES |
COP(=O)(C1=C(C2CCCCCCCCCCC2)C(=NN1)C#N)OC
|
| Number of Atoms | 55 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 11 |
| XLogP | 5.6 |
