ISDA: 9WX1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EYR

IUPAC Name: (1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)-(7-methylsulfonyl-1-propan-2-yl-indazol-4-yl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cn[nH]c1)c1cccc2[nH]ncc12

InChI: InChI=1S/C11H8N4O/c16-11(7-4-12-13-5-7)8-2-1-3-10-9(8)6-14-15-10/h1-6H,(H,12,13)(H,14,15)

InChI Key: DSSIBBVIKPVJRH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H20 N4 O4 S

Molecular weight: 376.430

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)-(7-methylsulfonyl-1-propan-2-yl-indazol-4-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H20N4O4S/c1-9(2)21-15-12(8-18-21)11(6-7-13(15)26(5,24)25)16(22)14-10(3)19-20(4)17(14)23/h6-9,23H,1-5H3
InChIKey	InChI	1.06	SLTAKCNPQUZWEE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1ncc2c(ccc(c12)[S](C)(=O)=O)C(=O)c3c(C)nn(C)c3O
SMILES	CACTVS	3.385	CC(C)n1ncc2c(ccc(c12)[S](C)(=O)=O)C(=O)c3c(C)nn(C)c3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C)O)C(=O)c2ccc(c3c2cnn3C(C)C)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C)O)C(=O)c2ccc(c3c2cnn3C(C)C)S(=O)(=O)C