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 C15H15N5O2
Molecular Weight 297.31 g/mol
Exact Mass 297.1226 Da
InChI
InChI=1S/C15H15N5O2/c1-19-14(8-12(17-19)11-6-4-3-5-7-11)13-9-20(18-16-13)10-15(21)22-2/h3-9H,10H2,1-2H3
InChIKey
LPTBCYJITNAYDD-UHFFFAOYSA-N
SMILES
CN1C(=CC(=N1)C2=CC=CC=C2)C3=CN(CC(=O)OC)N=N3
Number of Atoms 37
Number of H-Bond Acceptors 7
Number of H-Bond Donors 0
Atoms in the Largest π-System 16
XLogP 1.3
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