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 | C15H18N2O2 |
| Molecular Weight | 258.32 g/mol |
| Exact Mass | 258.1368 Da |
| InChI |
InChI=1S/C15H18N2O2/c1-11-13(14(18)19-15(2,3)4)10-16-17(11)12-8-6-5-7-9-12/h5-10H,1-4H3
|
| InChIKey |
MKRLREIWYQECLO-UHFFFAOYSA-N
|
| SMILES |
CC1=C(C=NN1C2=CC=CC=C2)C(=O)OC(C)(C)C
|
| Number of Atoms | 37 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 14 |
| XLogP | 2.9 |