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 | C12H12N3O4P |
| Molecular Weight | 293.22 g/mol |
| Exact Mass | 293.0565 Da |
| InChI |
InChI=1S/C12H12N3O4P/c1-18-20(17,19-2)12-11(10(7-13)14-15-12)8-3-5-9(16)6-4-8/h3-6,16H,1-2H3,(H,14,15)
|
| InChIKey |
WFHIZTBUAAOXLS-UHFFFAOYSA-N
|
| SMILES |
COP(=O)(C1=C(C2=CC=C(C=C2)O)C(=NN1)C#N)OC
|
| Number of Atoms | 32 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 18 |
| XLogP | 0.1 |