1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one

C23H31N3O4S — CID 56954398

IUPAC1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
SMILESCOCCn1nc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C23H31N3O4S/c1-16-7-9-17(10-8-16)31(28,29)26-11-5-6-18(26)22-21-19(25(24-22)12-13-30-4)14-23(2,3)15-20(21)27/h7-10,18H,5-6,11-15H2,1-4H3/t18-/m0/s1
InChIKeyDSXKPMIPYQIOHH-SFHVURJKSA-N
MW445.59 g/mol
LogP3.52
Rot. Bonds6

About 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one

1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one (PubChem CID 56954398) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
PubChem CID56954398
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
SMILESCOCCn1nc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C23H31N3O4S/c1-16-7-9-17(10-8-16)31(28,29)26-11-5-6-18(26)22-21-19(25(24-22)12-13-30-4)14-23(2,3)15-20(21)27/h7-10,18H,5-6,11-15H2,1-4H3/t18-/m0/s1
InChIKeyDSXKPMIPYQIOHH-SFHVURJKSA-N
XLogP3.52
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-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

1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
CID 56954410
1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
CID 56954206
1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one
CID 56955243
(2S)-N-cyclohexyl-2-[1-(2-methoxyethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]pyrrolidine-1-carboxamide
CID 56954284
4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131697588
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
CID 171349964
3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 6925728
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
(2S)-2-(furan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51550818
N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 24678968

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one (CID 56954398) is 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one is COCCn1nc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The InChIKey is DSXKPMIPYQIOHH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-16-7-9-17(10-8-16)31(28,29)26-11-5-6-18(26)22-21-19(25(24-22)12-13-30-4)14-23(2,3)15-20(21)27/h7-10,18H,5-6,11-15H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one has a molecular weight of 445.59 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one is sourced from PubChem (CID 56954398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).