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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>15</sub>H<sub>15</sub>ClN<sub>4</sub>

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Extracted from

Scheme 6

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₅H₁₅ClN₄
Molecular Weight	286.76 g/mol
Exact Mass	286.0985 Da
InChI	InChI=1S/C15H15ClN4/c1-11-15(16)12(2)20(18-11)14-8-17-19(10-14)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
InChIKey	LUXNVYUQBQJNTD-UHFFFAOYSA-N
SMILES	CC1=NN(C(=C1Cl)C)C2=CN(CC3=CC=CC=C3)N=C2
Number of Atoms	35
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	10
XLogP	3.1

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