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 | C11H13N2O3PS |
| Molecular Weight | 284.27 g/mol |
| Exact Mass | 284.0385 Da |
| InChI |
InChI=1S/C11H13N2O3PS/c1-4-9-10(8-5-6-18-7-8)11(13-12-9)17(14,15-2)16-3/h4-7H,1H2,2-3H3,(H,12,13)
|
| InChIKey |
VBIQXWURCHNHPG-UHFFFAOYSA-N
|
| SMILES |
C=CC1=C(C2=CSC=C2)C(=NN1)P(=O)(OC)OC
|
| Number of Atoms | 31 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 15 |
| XLogP | 2.1 |