1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione

C18H16N2O3 — CID 883337

IUPAC1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=CC=Cc3ccco3)C2=O)cc1C
InChIInChI=1S/C18H16N2O3/c1-12-8-9-14(11-13(12)2)20-18(22)16(17(21)19-20)7-3-5-15-6-4-10-23-15/h3-11H,1-2H3,(H,19,21)
InChIKeyVIIKHZNKGYMZMO-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.91
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione

1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione (PubChem CID 883337) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
PubChem CID883337
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=CC=Cc3ccco3)C2=O)cc1C
InChIInChI=1S/C18H16N2O3/c1-12-8-9-14(11-13(12)2)20-18(22)16(17(21)19-20)7-3-5-15-6-4-10-23-15/h3-11H,1-2H3,(H,19,21)
InChIKeyVIIKHZNKGYMZMO-UHFFFAOYSA-N
XLogP2.91
TPSA62.55 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 ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione (CID 883337) is 1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)C(=CC=Cc3ccco3)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione?
The InChIKey is VIIKHZNKGYMZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-8-9-14(11-13(12)2)20-18(22)16(17(21)19-20)7-3-5-15-6-4-10-23-15/h3-11H,1-2H3,(H,19,21).
What are the key properties of 1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione?
1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione has a molecular weight of 308.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 883337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).