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Summary Geometry Related PDB entries

XHL

Summary

Name:	(4R)-5-(1-acetylpiperidin-4-yl)-4-[(E)-(4-chlorophenyl)diazenyl]-2,4-dihydro-3H-pyrazol-3-one
Formula:	C16 H18 Cl N5 O2
Formal charge:	0
Formula weight:	347.799 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-5-(1-acetylpiperidin-4-yl)-4-[(E)-(4-chlorophenyl)diazenyl]-2,4-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits	2.0.7	(4~{S})-4-[(~{E})-(4-chlorophenyl)diazenyl]-3-(1-ethanoylpiperidin-4-yl)-1,4-dihydropyrazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N1CCC(CC1)C1=NNC(=O)C1/N=N/c1ccc(Cl)cc1
InChI	InChI	1.06	InChI=1S/C16H18ClN5O2/c1-10(23)22-8-6-11(7-9-22)14-15(16(24)21-19-14)20-18-13-4-2-12(17)3-5-13/h2-5,11,15H,6-9H2,1H3,(H,21,24)/b20-18+
InChIKey	InChI	1.06	ZVRZZOUKHHKXIN-CZIZESTLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCC(CC1)C2=NNC(=O)[C@H]2N=Nc3ccc(Cl)cc3
SMILES	CACTVS	3.385	CC(=O)N1CCC(CC1)C2=NNC(=O)[CH]2N=Nc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)C2=NNC(=O)[C@H]2/N=N/c3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)C2=NNC(=O)C2N=Nc3ccc(cc3)Cl

246905

PDB entries from 2025-12-31

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