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 | C16H21N2O4P |
| Molecular Weight | 336.32 g/mol |
| Exact Mass | 336.1239 Da |
| InChI |
InChI=1S/C16H21N2O4P/c1-16(2,3)14(19)13-12(11-9-7-6-8-10-11)15(18-17-13)23(20,21-4)22-5/h6-10H,1-5H3,(H,17,18)
|
| InChIKey |
HBIIKBMUFXDROZ-UHFFFAOYSA-N
|
| SMILES |
CC(C)(C)C(=O)C1=NNC(=C1C2=CC=CC=C2)P(=O)(OC)OC
|
| Number of Atoms | 44 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 17 |
| XLogP | 2.6 |
