ISDA: 9QDM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I6X

IUPAC Name: bixafen

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1-c1ccccc1)c1cn[nH]c1

InChI: InChI=1S/C16H13N3O/c20-16(13-10-17-18-11-13)19-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-11H,(H,17,18)(H,19,20)

InChI Key: HFQLABOGVRSXFV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H12 Cl2 F3 N3 O

Molecular weight: 414.209

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[bis(fluoranyl)methyl]-~{N}-[2-(3,4-dichlorophenyl)-4-fluoranyl-phenyl]-1-methyl-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)
InChIKey	InChI	1.06	LDLMOOXUCMHBMZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(C(=O)Nc2ccc(F)cc2c3ccc(Cl)c(Cl)c3)c(n1)C(F)F
SMILES	CACTVS	3.385	Cn1cc(C(=O)Nc2ccc(F)cc2c3ccc(Cl)c(Cl)c3)c(n1)C(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)C(F)F)C(=O)Nc2ccc(cc2c3ccc(c(c3)Cl)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)C(F)F)C(=O)Nc2ccc(cc2c3ccc(c(c3)Cl)Cl)F

Chemical Database Mapping