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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>14</sub>H<sub>12</sub>N<sub>2</sub>S

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Extracted from

Scheme 36 Scheme 43

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₄H₁₂N₂S
Molecular Weight	240.33 g/mol
Exact Mass	240.0721 Da
InChI	InChI=1S/C14H12N2S/c1-16-13(11-6-3-2-4-7-11)10-12(15-16)14-8-5-9-17-14/h2-10H,1H3
InChIKey	BOBPZPKIJWVCEK-UHFFFAOYSA-N
SMILES	CN1C(=CC(=N1)C2=CC=CS2)C3=CC=CC=C3
Number of Atoms	29
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	15
XLogP	2.8

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