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 | C16H21N2O6P |
| Molecular Weight | 368.32 g/mol |
| Exact Mass | 368.1137 Da |
| InChI |
InChI=1S/C16H21N2O6P/c1-7-11-14(16(18-17-11)25(19,23-5)24-6)10-8-12(20-2)15(22-4)13(9-10)21-3/h7-9H,1H2,2-6H3,(H,17,18)
|
| InChIKey |
KMJQCNUWDABDIU-UHFFFAOYSA-N
|
| SMILES |
C=CC1=C(C2=CC(=C(C(=C2)OC)OC)OC)C(=NN1)P(=O)(OC)OC
|
| Number of Atoms | 46 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 20 |
| XLogP | 1.9 |
