(4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H26N4O4S — CID 98378294

IUPAC(4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cnn1-c1ccccc1
InChIInChI=1S/C25H26N4O4S/c1-17-19(16-26-29(17)18-6-3-2-4-7-18)23(30)21-22(20-8-5-15-34-20)28(25(32)24(21)31)10-9-27-11-13-33-14-12-27/h2-8,15-16,22,30H,9-14H2,1H3/b23-21+/t22-/m1/s1
InChIKeyIJLPQLBSWLAMGL-HOGKFDNTSA-N
MW478.57 g/mol
LogP3.00
Rot. Bonds6

About (4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 98378294) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID98378294
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name(4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cnn1-c1ccccc1
InChIInChI=1S/C25H26N4O4S/c1-17-19(16-26-29(17)18-6-3-2-4-7-18)23(30)21-22(20-8-5-15-34-20)28(25(32)24(21)31)10-9-27-11-13-33-14-12-27/h2-8,15-16,22,30H,9-14H2,1H3/b23-21+/t22-/m1/s1
InChIKeyIJLPQLBSWLAMGL-HOGKFDNTSA-N
XLogP3.00
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 661361
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98387442
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98374589
(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98318815
1-[2-(diethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2950984
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40830939
4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3753582
(5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 1287446
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40835716
(4Z)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6072672
(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6273864
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3147722

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cnn1-c1ccccc1.
What is the InChIKey of (4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is IJLPQLBSWLAMGL-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-17-19(16-26-29(17)18-6-3-2-4-7-18)23(30)21-22(20-8-5-15-34-20)28(25(32)24(21)31)10-9-27-11-13-33-14-12-27/h2-8,15-16,22,30H,9-14H2,1H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 478.57 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98378294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).