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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>21</sub>H<sub>15</sub>ClN<sub>2</sub>

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Extracted from

Scheme 55

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₁H₁₅ClN₂
Molecular Weight	330.81 g/mol
Exact Mass	330.0924 Da
InChI	InChI=1S/C21H15ClN2/c22-19-20(16-10-4-1-5-11-16)23-24(18-14-8-3-9-15-18)21(19)17-12-6-2-7-13-17/h1-15H
InChIKey	IOWISJOGUVELMR-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)C2=NN(C3=CC=CC=C3)C(=C2Cl)C4=CC=CC=C4
Number of Atoms	39
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	23
XLogP	4.6

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