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

C16H11ClN2O3 — CID 834881

IUPAC1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)C1=CC=Cc1ccco1
InChIInChI=1S/C16H11ClN2O3/c17-11-4-1-5-12(10-11)19-16(21)14(15(20)18-19)8-2-6-13-7-3-9-22-13/h1-10H,(H,18,20)
InChIKeyRDSSPRVOJSWXKB-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.95
Rot. Bonds3

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

1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione (PubChem CID 834881) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
PubChem CID834881
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)C1=CC=Cc1ccco1
InChIInChI=1S/C16H11ClN2O3/c17-11-4-1-5-12(10-11)19-16(21)14(15(20)18-19)8-2-6-13-7-3-9-22-13/h1-10H,(H,18,20)
InChIKeyRDSSPRVOJSWXKB-UHFFFAOYSA-N
XLogP2.95
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.95
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

1-(3,4-dichlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 888660
1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 883337
1-(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 4050381
(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6051669
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
(5E)-1-(3-chloro-4-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 2300583
1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1329965
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 2250701
1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1345620
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1491241
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione (CID 834881) is 1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione is O=C1NN(c2cccc(Cl)c2)C(=O)C1=CC=Cc1ccco1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione?
The InChIKey is RDSSPRVOJSWXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-11-4-1-5-12(10-11)19-16(21)14(15(20)18-19)8-2-6-13-7-3-9-22-13/h1-10H,(H,18,20).
What are the key properties of 1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione?
1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione has a molecular weight of 314.73 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 834881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).