A1AQB

(2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one

Created:	2024-04-29
Last modified:	2024-05-29

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2 entries where A1AQB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	0
Bond Count	26
Aromatic Bond Count	6

2D diagram of A1AQB

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Chemical Component Summary
Name	(2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
Systematic Name (OpenEye OEToolkits)	2-(3-aminophenyl)-5-methyl-4~{H}-pyrazol-3-one
Formula	C₁₀ H₁₁ N₃ O
Molecular Weight	189.214
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1cccc(c1)N1N=C(C)CC1=O
SMILES	CACTVS	3.385	CC1=NN(C(=O)C1)c2cccc(N)c2
SMILES	OpenEye OEToolkits	2.0.7	CC1=NN(C(=O)C1)c2cccc(c2)N
Canonical SMILES	CACTVS	3.385	CC1=NN(C(=O)C1)c2cccc(N)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=NN(C(=O)C1)c2cccc(c2)N
InChI	InChI	1.06	InChI=1S/C10H11N3O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5,11H2,1H3
InChIKey	InChI	1.06	LCYJOUXSUHOSCW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	66657

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.