ISDA: 4HY6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FJ1

IUPAC Name: 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCc2[nH]ncc21

InChI: InChI=1S/C7H8N2O/c10-7-3-1-2-6-5(7)4-8-9-6/h4H,1-3H2,(H,8,9)

InChI Key: FUVZDXDCPRQZSQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H11 F3 N2 O

Molecular weight: 232.202

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
OpenEye OEToolkits	1.7.6	6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-indazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c2nnc1c2C(=O)CC(C1)(C)C
InChI	InChI	1.03	InChI=1S/C10H11F3N2O/c1-9(2)3-5-7(6(16)4-9)8(15-14-5)10(11,12)13/h3-4H2,1-2H3,(H,14,15)
InChIKey	InChI	1.03	OFQAFLDKWBQAJI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F
SMILES	CACTVS	3.370	CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C

Chemical Database Mapping