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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>N<sub>3</sub>O

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Extracted from

Scheme 8

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₃H₁₅N₃O
Molecular Weight	229.28 g/mol
Exact Mass	229.1215 Da
InChI	InChI=1S/C13H15N3O/c1-9-6-4-5-7-12(9)14-13(17)11-8-16(3)15-10(11)2/h4-8H,1-3H3,(H,14,17)
InChIKey	HCLJTUBYRAJMDR-UHFFFAOYSA-N
SMILES	CC1=C(C=CC=C1)NC(=O)C2=CN(C)N=C2C
Number of Atoms	32
Number of H-Bond Acceptors	4
Number of H-Bond Donors	1
Atoms in the Largest π-System	14
XLogP	1.2

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