(3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

C11H19N3O — CID 124679179

IUPAC(3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCN(C)C1=NN[C@@H]2CC(C)(C)CC(=O)[C@@H]12
InChIInChI=1S/C11H19N3O/c1-11(2)5-7-9(8(15)6-11)10(13-12-7)14(3)4/h7,9,12H,5-6H2,1-4H3/t7-,9+/m1/s1
InChIKeySFRNUOKOWQFIRF-APPZFPTMSA-N
MW209.29 g/mol
LogP0.84
Rot. Bonds

About (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

(3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679179) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679179
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name(3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCN(C)C1=NN[C@@H]2CC(C)(C)CC(=O)[C@@H]12
InChIInChI=1S/C11H19N3O/c1-11(2)5-7-9(8(15)6-11)10(13-12-7)14(3)4/h7,9,12H,5-6H2,1-4H3/t7-,9+/m1/s1
InChIKeySFRNUOKOWQFIRF-APPZFPTMSA-N
XLogP0.84
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one with MolForge

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Related Compounds

(3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679000
(3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679472
6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91757492
(3aS,7aR)-3-(3,5-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679161
3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755917
(3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679191
(3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679080
3-(2-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91757468
(3aS,7aR)-3-(2-fluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679109
(3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679473
(3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679391
(3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679278

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679179) is (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CN(C)C1=NN[C@@H]2CC(C)(C)CC(=O)[C@@H]12.
What is the InChIKey of (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is SFRNUOKOWQFIRF-APPZFPTMSA-N. The full InChI is InChI=1S/C11H19N3O/c1-11(2)5-7-9(8(15)6-11)10(13-12-7)14(3)4/h7,9,12H,5-6H2,1-4H3/t7-,9+/m1/s1.
What are the key properties of (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 209.29 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).