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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>9</sub>H<sub>12</sub>N<sub>4</sub>

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Extracted from

Scheme 28

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₉H₁₂N₄
Molecular Weight	176.22 g/mol
Exact Mass	176.1062 Da
InChI	InChI=1S/C9H12N4/c1-6-8(4-10-12-6)3-9-5-11-13-7(9)2/h4-5H,3H2,1-2H3,(H,10,12)(H,11,13)
InChIKey	RNTZCGOLKQTXNP-UHFFFAOYSA-N
SMILES	CC1=NNC=C1CC2=CNN=C2C
Number of Atoms	25
Number of H-Bond Acceptors	4
Number of H-Bond Donors	2
Atoms in the Largest π-System	5
XLogP	1.6

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