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 | C17H17N3O3 |
| Molecular Weight | 311.34 g/mol |
| Exact Mass | 311.1270 Da |
| InChI |
InChI=1S/C17H17N3O3/c1-10(21)14-13(12-7-5-11(9-18)6-8-12)15(20-19-14)16(22)23-17(2,3)4/h5-8H,1-4H3,(H,19,20)
|
| InChIKey |
CFVNEEBKOGTZBM-UHFFFAOYSA-N
|
| SMILES |
CC(=O)C1=NNC(=C1C2=CC=C(C=C2)C#N)C(=O)OC(C)(C)C
|
| Number of Atoms | 40 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 18 |
| XLogP | 2.9 |
