ISDA: 9TLZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JWR

IUPAC Name: 1-methyl-3-oxidanyl-5-[[[3-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]amino]methyl]pyrazole-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NCc2ccn[nH]2)cc1

InChI: InChI=1S/C10H11N3/c1-2-4-9(5-3-1)11-8-10-6-7-12-13-10/h1-7,11H,8H2,(H,12,13)

InChI Key: VWDLPOCISRYTSL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H12 F5 N3 O3 S

Molecular weight: 373.299

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-methyl-3-oxidanyl-5-[[[3-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]amino]methyl]pyrazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H12F5N3O3S/c1-20-9(10(12(22)23)11(21)19-20)6-18-7-3-2-4-8(5-7)24(13,14,15,16)17/h2-5,18H,6H2,1H3,(H,19,21)(H,22,23)
InChIKey	InChI	1.06	HIXZBFNKKMFQET-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(O)c(C(O)=O)c1CNc2cccc(c2)[S](F)(F)(F)(F)F
SMILES	CACTVS	3.385	Cn1nc(O)c(C(O)=O)c1CNc2cccc(c2)[S](F)(F)(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(c(n1)O)C(=O)O)CNc2cccc(c2)S(F)(F)(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(c(n1)O)C(=O)O)CNc2cccc(c2)S(F)(F)(F)(F)F