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Summary Geometry Related PDB entries

JLR

Summary

Name:	3-[1-(naphthalen-1-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
Formula:	C24 H15 F3 N4 O2
Formal charge:	0
Formula weight:	448.397 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cccc2ccccc12
InChI	InChI	1.03	InChI=1S/C24H15F3N4O2/c25-24(26,27)33-18-8-4-7-17(15-18)30-14-12-22(32)23(29-30)21-11-13-28-31(21)20-10-3-6-16-5-1-2-9-19(16)20/h1-15H
InChIKey	InChI	1.03	NIQZPERINOHQPA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5ccccc45
SMILES	CACTVS	3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cccc2n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cccc2n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F

221051

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