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 | C13H14BrN2O5P |
| Molecular Weight | 389.14 g/mol |
| Exact Mass | 387.9824 Da |
| InChI |
InChI=1S/C13H14BrN2O5P/c1-19-13(17)11-10(8-4-6-9(14)7-5-8)12(16-15-11)22(18,20-2)21-3/h4-7H,1-3H3,(H,15,16)
|
| InChIKey |
GHZUMKBWTNNKBV-UHFFFAOYSA-N
|
| SMILES |
COC(=O)C1=NNC(=C1C2=CC=C(C=C2)Br)P(=O)(OC)OC
|
| Number of Atoms | 36 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 18 |
| XLogP | 1.6 |
