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Summary Geometry Related PDB entries

4OE

Summary

Name:	5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole
Formula:	C16 H9 F5 N2
Formal charge:	0
Formula weight:	324.248 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole
OpenEye OEToolkits	1.9.2	4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1H-pyrazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(c1c(ccc(c1)c2cnnc2c3ccc(F)cc3)F)(F)F
InChI	InChI	1.03	InChI=1S/C16H9F5N2/c17-11-4-1-9(2-5-11)15-12(8-22-23-15)10-3-6-14(18)13(7-10)16(19,20)21/h1-8H,(H,22,23)
InChIKey	InChI	1.03	MQERCRUBCCKCNG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F
SMILES	CACTVS	3.385	Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F

224931

건을2024-09-11부터공개중

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