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 | C18H16N3O6P |
| Molecular Weight | 401.31 g/mol |
| Exact Mass | 401.0777 Da |
| InChI |
InChI=1S/C18H16N3O6P/c1-26-28(25,27-2)18-15(12-8-10-14(11-9-12)21(23)24)16(19-20-18)17(22)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20)
|
| InChIKey |
BPFXDGCJQDZKCN-UHFFFAOYSA-N
|
| SMILES |
COP(=O)(C1=C(C2=CC=C(C=C2)[N+](=O)[O-])C(=NN1)C(=O)C3=CC=CC=C3)OC
|
| Number of Atoms | 44 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 26 |
| XLogP | 2.1 |
