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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>17</sub>H<sub>16</sub>ClN<sub>3</sub>OS

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Extracted from

Scheme 14

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₆ClN₃OS
Molecular Weight	345.85 g/mol
Exact Mass	345.0703 Da
InChI	InChI=1S/C17H16ClN3OS/c18-13-3-5-14(6-4-13)21-17(20-7-9-22-10-8-20)12-15(19-21)16-2-1-11-23-16/h1-6,11-12H,7-10H2
InChIKey	IXXNYOXTXPNEPS-UHFFFAOYSA-N
SMILES	C1=CSC(=C1)C2=NN(C3=CC=C(C=C3)Cl)C(=C2)N4CCOCC4
Number of Atoms	39
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	16
XLogP	3.2

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