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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>13</sub>H<sub>15</sub>BrN<sub>2</sub>

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Extracted from

Scheme 24

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₃H₁₅BrN₂
Molecular Weight	279.18 g/mol
Exact Mass	278.0419 Da
InChI	InChI=1S/C13H15BrN2/c1-13(2,3)12-10(14)11(15-16-12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,15,16)
InChIKey	PPBAYDLMPFHGKL-UHFFFAOYSA-N
SMILES	CC(C)(C)C1=NNC(=C1Br)C2=CC=CC=C2
Number of Atoms	31
Number of H-Bond Acceptors	2
Number of H-Bond Donors	1
Atoms in the Largest π-System	11
XLogP	3.8

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