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 C15H12N2
Molecular Weight 220.27 g/mol
Exact Mass 220.1001 Da
InChI
InChI=1S/C15H12N2/c1-3-7-13(8-4-1)15-11-12-17(16-15)14-9-5-2-6-10-14/h1-12H
InChIKey
LQUBXCVRJZGBLM-UHFFFAOYSA-N
SMILES
C1=CC=C(C=C1)C2=NN(C=C2)C3=CC=CC=C3
Number of Atoms 29
Number of H-Bond Acceptors 2
Number of H-Bond Donors 0
Atoms in the Largest π-System 17
XLogP 2.7
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