4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione

C18H16N2O3 — CID 695134

IUPAC4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCOc1cccc(C=C2C(=O)NN(c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C18H16N2O3/c1-12-6-8-14(9-7-12)20-18(22)16(17(21)19-20)11-13-4-3-5-15(10-13)23-2/h3-11H,1-2H3,(H,19,21)
InChIKeySGPYPXKSPMCUET-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.47
Rot. Bonds3

About 4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione

4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (PubChem CID 695134) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
PubChem CID695134
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCOc1cccc(C=C2C(=O)NN(c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C18H16N2O3/c1-12-6-8-14(9-7-12)20-18(22)16(17(21)19-20)11-13-4-3-5-15(10-13)23-2/h3-11H,1-2H3,(H,19,21)
InChIKeySGPYPXKSPMCUET-UHFFFAOYSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(4E)-1-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1360867
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
(4Z)-4-[(3-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414045
(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253621
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989522
1-(3,5-dimethylphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1367873
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253882
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5183549
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
CID 44591835
(4Z)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 839801

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (CID 695134) is 4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is COc1cccc(C=C2C(=O)NN(c3ccc(C)cc3)C2=O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The InChIKey is SGPYPXKSPMCUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-6-8-14(9-7-12)20-18(22)16(17(21)19-20)11-13-4-3-5-15(10-13)23-2/h3-11H,1-2H3,(H,19,21).
What are the key properties of 4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione has a molecular weight of 308.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 695134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).