A1CUU

5-tert-butyl-2,4-dihydro-3H-pyrazol-3-one

Created:	2025-09-22
Last modified:	2026-02-18

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1 entries where A1CUU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	0

2D diagram of A1CUU

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Chemical Component Summary
Name	5-tert-butyl-2,4-dihydro-3H-pyrazol-3-one
Systematic Name (OpenEye OEToolkits)	3-~{tert}-butyl-1,4-dihydropyrazol-5-one
Formula	C₇ H₁₂ N₂ O
Molecular Weight	140.183
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)C=1CC(=O)NN=1
SMILES	CACTVS	3.385	CC(C)(C)C1=NNC(=O)C1
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)C1=NNC(=O)C1
Canonical SMILES	CACTVS	3.385	CC(C)(C)C1=NNC(=O)C1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)C1=NNC(=O)C1
InChI	InChI	1.06	InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10)
InChIKey	InChI	1.06	VDNOHRWEOSDGQX-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.