1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H24N4O3S — CID 661361

IUPAC1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1c(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccs2)cnn1-c1ccccc1
InChIInChI=1S/C23H24N4O3S/c1-15-17(14-24-27(15)16-8-5-4-6-9-16)21(28)19-20(18-10-7-13-31-18)26(12-11-25(2)3)23(30)22(19)29/h4-10,13-14,20,28H,11-12H2,1-3H3
InChIKeyYBNCMYGUSDMZHE-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.23
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 661361) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID661361
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1c(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccs2)cnn1-c1ccccc1
InChIInChI=1S/C23H24N4O3S/c1-15-17(14-24-27(15)16-8-5-4-6-9-16)21(28)19-20(18-10-7-13-31-18)26(12-11-25(2)3)23(30)22(19)29/h4-10,13-14,20,28H,11-12H2,1-3H3
InChIKeyYBNCMYGUSDMZHE-UHFFFAOYSA-N
XLogP3.23
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40830939
1-[2-(diethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2950984
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98320008
(4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98378294
(5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40835819
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 25304922
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98377451
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 40835838
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40835813
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98375535
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3640568
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 40994507

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 661361) is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1c(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccs2)cnn1-c1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is YBNCMYGUSDMZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-15-17(14-24-27(15)16-8-5-4-6-9-16)21(28)19-20(18-10-7-13-31-18)26(12-11-25(2)3)23(30)22(19)29/h4-10,13-14,20,28H,11-12H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 436.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 661361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).