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 C19H17N3O4
Molecular Weight 351.36 g/mol
Exact Mass 351.1219 Da
InChI
InChI=1S/C19H17N3O4/c1-3-26-19(23)17-13(2)21(15-7-5-4-6-8-15)20-18(17)14-9-11-16(12-10-14)22(24)25/h4-12H,3H2,1-2H3
InChIKey
CONDMQUQROJMFP-UHFFFAOYSA-N
SMILES
CCOC(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C3=CC=C(C=C3)[N+](=O)[O-]
Number of Atoms 43
Number of H-Bond Acceptors 4
Number of H-Bond Donors 0
Atoms in the Largest π-System 23
XLogP 2.8
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