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Summary Geometry Related PDB entries

3KB

Summary

Name:	5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
Formula:	C21 H15 F3 N4 O2
Formal charge:	0
Formula weight:	412.365 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits	1.7.6	5-methoxy-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)C(=O)C(OC)=C4
InChI	InChI	1.03	InChI=1S/C21H15F3N4O2/c1-30-18-13-27(16-9-5-6-14(12-16)21(22,23)24)26-19(20(18)29)17-10-11-25-28(17)15-7-3-2-4-8-15/h2-13H,1H3
InChIKey	InChI	1.03	GZYJHHIEGNWBCR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4cccc(c4)C(F)(F)F
SMILES	CACTVS	3.385	COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4cccc(c4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4cccc(c4)C(F)(F)F

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数据于2024-07-24公开中

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