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

C13H23N3O — CID 124679000

IUPAC(3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCCN(CC)C1=NN[C@H]2CC(C)(C)CC(=O)[C@H]12
InChIInChI=1S/C13H23N3O/c1-5-16(6-2)12-11-9(14-15-12)7-13(3,4)8-10(11)17/h9,11,14H,5-8H2,1-4H3/t9-,11+/m0/s1
InChIKeySOVOSNDXVSNNND-GXSJLCMTSA-N
MW237.35 g/mol
LogP1.62
Rot. Bonds2

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

(3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679000) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679000
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCCN(CC)C1=NN[C@H]2CC(C)(C)CC(=O)[C@H]12
InChIInChI=1S/C13H23N3O/c1-5-16(6-2)12-11-9(14-15-12)7-13(3,4)8-10(11)17/h9,11,14H,5-8H2,1-4H3/t9-,11+/m0/s1
InChIKeySOVOSNDXVSNNND-GXSJLCMTSA-N
XLogP1.62
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679179
(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
(3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679191
(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
(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
(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,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 (3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679000) is (3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CCN(CC)C1=NN[C@H]2CC(C)(C)CC(=O)[C@H]12.
What is the InChIKey of (3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is SOVOSNDXVSNNND-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H23N3O/c1-5-16(6-2)12-11-9(14-15-12)7-13(3,4)8-10(11)17/h9,11,14H,5-8H2,1-4H3/t9-,11+/m0/s1.
What are the key properties of (3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 237.35 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-(diethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).