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 | C16H15N2O4PS |
| Molecular Weight | 362.34 g/mol |
| Exact Mass | 362.0490 Da |
| InChI |
InChI=1S/C16H15N2O4PS/c1-21-23(20,22-2)16-13(12-9-6-10-24-12)14(17-18-16)15(19)11-7-4-3-5-8-11/h3-10H,1-2H3,(H,17,18)
|
| InChIKey |
GQQRYLCYCRDEGR-UHFFFAOYSA-N
|
| SMILES |
COP(=O)(C1=C(C2=CC=CS2)C(=NN1)C(=O)C3=CC=CC=C3)OC
|
| Number of Atoms | 39 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 21 |
| XLogP | 2.2 |
