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Summary Geometry Related PDB entries

T7I

Summary

Name:	3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
Formula:	C19 H12 F3 N3 O
Formal charge:	0
Formula weight:	355.313 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H12F3N3O/c20-19(21,22)17-16(13-9-5-2-6-10-13)18-23-14(11-15(26)25(18)24-17)12-7-3-1-4-8-12/h1-11,24H
InChIKey	InChI	1.06	OOAHQJLYDSAULT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4
SMILES	CACTVS	3.385	FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(F)F)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(F)F)c4ccccc4

221716

數據於2024-06-26公開中

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