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 | C14H19N2O4P |
| Molecular Weight | 310.29 g/mol |
| Exact Mass | 310.1082 Da |
| InChI |
InChI=1S/C14H19N2O4P/c1-4-19-21(17,20-5-2)14-10-12(15-16-14)11-8-6-7-9-13(11)18-3/h6-10H,4-5H2,1-3H3,(H,15,16)
|
| InChIKey |
YZXPKFNPXCQHQU-UHFFFAOYSA-N
|
| SMILES |
CCOP(=O)(C1=NNC(=C1)C2=C(C=CC=C2)OC)OCC
|
| Number of Atoms | 40 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 16 |
| XLogP | 2.4 |
