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 | C12H13BN3O5P |
| Molecular Weight | 321.03 g/mol |
| Exact Mass | 321.0686 Da |
| InChI |
InChI=1S/C12H13BN3O5P/c1-20-22(19,21-2)12-11(10(7-14)15-16-12)8-5-3-4-6-9(8)13(17)18/h3-6,17-18H,1-2H3,(H,15,16)
|
| InChIKey |
CAEVIRQXMZLOJU-UHFFFAOYSA-N
|
| SMILES |
COP(=O)(C1=C(C2=C(C=CC=C2)B(O)O)C(=NN1)C#N)OC
|
| Number of Atoms | 35 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 3 |
| Atoms in the Largest π-System | 17 |
| XLogP | -0.6 |
