4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C24H23N3O3 — CID 4285876

IUPAC4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1ccc(-n2c(C)cc(C=C3C(=O)NN(c4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C24H23N3O3/c1-4-30-21-12-10-19(11-13-21)26-16(2)14-18(17(26)3)15-22-23(28)25-27(24(22)29)20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,25,28)
InChIKeyUSVYQDFFOGJTFD-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.95
Rot. Bonds5

About 4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 4285876) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID4285876
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1ccc(-n2c(C)cc(C=C3C(=O)NN(c4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C24H23N3O3/c1-4-30-21-12-10-19(11-13-21)26-16(2)14-18(17(26)3)15-22-23(28)25-27(24(22)29)20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,25,28)
InChIKeyUSVYQDFFOGJTFD-UHFFFAOYSA-N
XLogP3.95
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[4-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate
CID 5129480
ethyl 4-[3-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 50872161
(4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403786
5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126192956
4-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4309791
4-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4971971
4-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3337404
(3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126204496
(4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1190985
4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4528773
methyl 3-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3283822
4-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3615609

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 4285876) is 4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1ccc(-n2c(C)cc(C=C3C(=O)NN(c4ccccc4)C3=O)c2C)cc1.
What is the InChIKey of 4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is USVYQDFFOGJTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-4-30-21-12-10-19(11-13-21)26-16(2)14-18(17(26)3)15-22-23(28)25-27(24(22)29)20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,25,28).
What are the key properties of 4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 401.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 4285876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).