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 | C22H12N2O3 |
| Molecular Weight | 352.34 g/mol |
| Exact Mass | 352.0848 Da |
| InChI |
InChI=1S/C22H12N2O3/c25-20(14-10-9-12-5-1-2-6-13(12)11-14)18-17-19(24-23-18)22(27)16-8-4-3-7-15(16)21(17)26/h1-11H,(H,23,24)
|
| InChIKey |
ZWNKQKVCRMFIKP-UHFFFAOYSA-N
|
| SMILES |
C1=CC2=C(C=C1)C=C(C=C2)C(=O)C3=NNC4=C3C(=O)C5=C(C=CC=C5)C4=O
|
| Number of Atoms | 39 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 27 |
| XLogP | 3.7 |
