(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C21H25N3O5 — CID 110276831

IUPAC(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nn(C)c2C)C1c1ccccc1OC
InChIInChI=1S/C21H25N3O5/c1-12-16(13(2)23(3)22-12)19(25)17-18(14-8-6-7-9-15(14)29-5)24(10-11-28-4)21(27)20(17)26/h6-9,18,25H,10-11H2,1-5H3/b19-17+
InChIKeyDXBLBCOIKRSUEQ-HTXNQAPBSA-N
MW399.45 g/mol
LogP2.11
Rot. Bonds6

About (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 110276831) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID110276831
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nn(C)c2C)C1c1ccccc1OC
InChIInChI=1S/C21H25N3O5/c1-12-16(13(2)23(3)22-12)19(25)17-18(14-8-6-7-9-15(14)29-5)24(10-11-28-4)21(27)20(17)26/h6-9,18,25H,10-11H2,1-5H3/b19-17+
InChIKeyDXBLBCOIKRSUEQ-HTXNQAPBSA-N
XLogP2.11
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.11
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

(4Z)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 126476669
(4E)-5-(2,3-dimethoxyphenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 110276881
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 110276829
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420560
(4E,5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377945
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614580
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614159
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614090
(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277147
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614091
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614609
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 98353677

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 110276831) is (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nn(C)c2C)C1c1ccccc1OC.
What is the InChIKey of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is DXBLBCOIKRSUEQ-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-12-16(13(2)23(3)22-12)19(25)17-18(14-8-6-7-9-15(14)29-5)24(10-11-28-4)21(27)20(17)26/h6-9,18,25H,10-11H2,1-5H3/b19-17+.
What are the key properties of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 399.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110276831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).