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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

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Chemical structure C<sub>29</sub>H<sub>21</sub>N<sub>3</sub>

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Extracted from

Scheme 11

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₉H₂₁N₃
Molecular Weight	411.50 g/mol
Exact Mass	411.1736 Da
InChI	InChI=1S/C29H21N3/c1-4-12-21(13-5-1)26-20-27(32(31-26)23-16-8-3-9-17-23)28-24-18-10-11-19-25(24)30-29(28)22-14-6-2-7-15-22/h1-20,30H
InChIKey	AQCBQRAIIDZKKB-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)C2=NN(C3=CC=CC=C3)C(=C2)C4=C(C5=CC=CC=C5)NC6=C4C=CC=C6
Number of Atoms	53
Number of H-Bond Acceptors	3
Number of H-Bond Donors	1
Atoms in the Largest π-System	32
XLogP	5.3

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