4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C28H30N4O5 — CID 3753582

IUPAC4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C28H30N4O5/c1-19-23(18-29-32(19)21-6-4-3-5-7-21)26(33)24-25(20-8-10-22(36-2)11-9-20)31(28(35)27(24)34)13-12-30-14-16-37-17-15-30/h3-11,18,25,33H,12-17H2,1-2H3
InChIKeyRDLBYTGVDFDLLE-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.94
Rot. Bonds7

About 4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 3753582) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID3753582
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C28H30N4O5/c1-19-23(18-29-32(19)21-6-4-3-5-7-21)26(33)24-25(20-8-10-22(36-2)11-9-20)31(28(35)27(24)34)13-12-30-14-16-37-17-15-30/h3-11,18,25,33H,12-17H2,1-2H3
InChIKeyRDLBYTGVDFDLLE-UHFFFAOYSA-N
XLogP2.94
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.94
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

(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
(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)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6318011
5-(2,5-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3716507
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40835716
(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28722098
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 40835838
(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,5S)-5-(2-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98318815
(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
(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6318021
(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6273864

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 3753582) is 4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(C2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of 4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is RDLBYTGVDFDLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-19-23(18-29-32(19)21-6-4-3-5-7-21)26(33)24-25(20-8-10-22(36-2)11-9-20)31(28(35)27(24)34)13-12-30-14-16-37-17-15-30/h3-11,18,25,33H,12-17H2,1-2H3.
What are the key properties of 4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 502.57 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3753582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).