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

C20H12BrClN2O3 — CID 1371910

IUPAC4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H12BrClN2O3/c21-13-6-4-12(5-7-13)18-9-8-16(27-18)11-17-19(25)23-24(20(17)26)15-3-1-2-14(22)10-15/h1-11H,(H,23,25)
InChIKeyUYYGRDKIWDLNDC-UHFFFAOYSA-N
MW443.68 g/mol
LogP4.82
Rot. Bonds3

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

4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione (PubChem CID 1371910) has the molecular formula C20H12BrClN2O3 and a molecular weight of 443.68 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
PubChem CID1371910
Molecular FormulaC20H12BrClN2O3
Molecular Weight443.68 g/mol
Exact Mass441.97
IUPAC Name4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H12BrClN2O3/c21-13-6-4-12(5-7-13)18-9-8-16(27-18)11-17-19(25)23-24(20(17)26)15-3-1-2-14(22)10-15/h1-11H,(H,23,25)
InChIKeyUYYGRDKIWDLNDC-UHFFFAOYSA-N
XLogP4.82
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.68
LogP ≤ 54.82
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

ethyl 4-[5-[[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1356210
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 98454989
(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317985
(4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
CID 21216271
1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2872205
4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665
4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide
CID 6072940
1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 880464
2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1336054
5-bromo-2-[5-[[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1307523
3-[5-[(E)-[1-(3-chloro-4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1273139
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione (CID 1371910) is 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is O=C1NN(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The InChIKey is UYYGRDKIWDLNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClN2O3/c21-13-6-4-12(5-7-13)18-9-8-16(27-18)11-17-19(25)23-24(20(17)26)15-3-1-2-14(22)10-15/h1-11H,(H,23,25).
What are the key properties of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione has a molecular weight of 443.68 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1371910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).