(4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione

C16H11N3O5 — CID 56697691

IUPAC(4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H11N3O5/c20-15-13(8-4-7-12-9-10-14(24-12)19(22)23)16(21)18(17-15)11-5-2-1-3-6-11/h1-10H,(H,17,20)/b7-4+,13-8-
InChIKeyMSMXNPAGYVUMFL-XOHVCTMJSA-N
MW325.28 g/mol
LogP2.21
Rot. Bonds4

About (4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 56697691) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is (4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID56697691
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name(4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H11N3O5/c20-15-13(8-4-7-12-9-10-14(24-12)19(22)23)16(21)18(17-15)11-5-2-1-3-6-11/h1-10H,(H,17,20)/b7-4+,13-8-
InChIKeyMSMXNPAGYVUMFL-XOHVCTMJSA-N
XLogP2.21
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 1105582
2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
CID 74229599
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122712947
4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5146740
4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1221911
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165806
1-(3-chlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 834881
4-[(1E,3E,5E)-5-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)penta-1,3-dienyl]-5-oxo-2-phenyl-1H-pyrazol-3-olate
CID 59061755
2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
CID 6445032
(5E)-3-methyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306364
1-(4-bromophenyl)-4-[3-(2-chlorophenyl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 1368526

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione (CID 56697691) is (4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is MSMXNPAGYVUMFL-XOHVCTMJSA-N. The full InChI is InChI=1S/C16H11N3O5/c20-15-13(8-4-7-12-9-10-14(24-12)19(22)23)16(21)18(17-15)11-5-2-1-3-6-11/h1-10H,(H,17,20)/b7-4+,13-8-.
What are the key properties of (4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 325.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 56697691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).