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Summary Geometry Related PDB entries

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Summary

Name:	3-[1-(3-ethynylphenyl)-1H-pyrazol-5-yl]-1-phenylpyridazin-4(1H)-one
Formula:	C21 H14 N4 O
Formal charge:	0
Formula weight:	338.362 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[1-(3-ethynylphenyl)-1H-pyrazol-5-yl]-1-phenylpyridazin-4(1H)-one
OpenEye OEToolkits	2.0.7	3-[2-(3-ethynylphenyl)pyrazol-3-yl]-1-phenyl-pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=CN(N=C1c1ccnn1c1cccc(C#C)c1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C21H14N4O/c1-2-16-7-6-10-18(15-16)25-19(11-13-22-25)21-20(26)12-14-24(23-21)17-8-4-3-5-9-17/h1,3-15H
InChIKey	InChI	1.03	NWZBOILRLALTAS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1C=CN(N=C1c2ccnn2c3cccc(c3)C#C)c4ccccc4
SMILES	CACTVS	3.385	O=C1C=CN(N=C1c2ccnn2c3cccc(c3)C#C)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C#Cc1cccc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	C#Cc1cccc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4ccccc4

222415

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