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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>18</sub>H<sub>15</sub>BrN<sub>2</sub>O<sub>2</sub>

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Extracted from

Scheme 21

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₈H₁₅BrN₂O₂
Molecular Weight	371.23 g/mol
Exact Mass	370.0317 Da
InChI	InChI=1S/C18H15BrN2O2/c1-12-16(18(22)23-2)17(13-7-6-8-14(19)11-13)20-21(12)15-9-4-3-5-10-15/h3-11H,1-2H3
InChIKey	QGKVESLTAADJBU-UHFFFAOYSA-N
SMILES	CC1=C(C(=NN1C2=CC=CC=C2)C3=CC=CC(=C3)Br)C(=O)OC
Number of Atoms	38
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	20
XLogP	2.9

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