A1AJZ

4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one

Created:	2024-04-03
Last modified:	2024-05-08

Find Related PDB Entry
3 entries where A1AJZ is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	0
Bond Count	20
Aromatic Bond Count	0

2D diagram of A1AJZ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
Systematic Name (OpenEye OEToolkits)	4-(2-hydroxyethyl)-5-methyl-1,2-dihydropyrazol-3-one
Formula	C₆ H₁₀ N₂ O₂
Molecular Weight	142.156
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCC=1C(=O)NNC=1C
SMILES	CACTVS	3.385	CC1=C(CCO)C(=O)NN1
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)NN1)CCO
Canonical SMILES	CACTVS	3.385	CC1=C(CCO)C(=O)NN1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)NN1)CCO
InChI	InChI	1.06	InChI=1S/C6H10N2O2/c1-4-5(2-3-9)6(10)8-7-4/h9H,2-3H2,1H3,(H2,7,8,10)
InChIKey	InChI	1.06	DJBJHPDVWKRAJB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2763688
ChEMBL	CHEMBL4585547

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.