(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione

C20H12FN3O5 — CID 1317313

IUPAC(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H12FN3O5/c21-13-3-7-14(8-4-13)23-20(26)17(19(25)22-23)11-16-9-10-18(29-16)12-1-5-15(6-2-12)24(27)28/h1-11H,(H,22,25)/b17-11+
InChIKeyKCOLSQLMVHKMPL-GZTJUZNOSA-N
MW393.33 g/mol
LogP3.46
Rot. Bonds4

About (4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione

(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione (PubChem CID 1317313) has the molecular formula C20H12FN3O5 and a molecular weight of 393.33 g/mol. Its IUPAC name is (4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
PubChem CID1317313
Molecular FormulaC20H12FN3O5
Molecular Weight393.33 g/mol
Exact Mass393.08
IUPAC Name(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H12FN3O5/c21-13-3-7-14(8-4-13)23-20(26)17(19(25)22-23)11-16-9-10-18(29-16)12-1-5-15(6-2-12)24(27)28/h1-11H,(H,22,25)/b17-11+
InChIKeyKCOLSQLMVHKMPL-GZTJUZNOSA-N
XLogP3.46
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.46
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-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 880464
(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2264914
4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5146740
3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3892066
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1221911
(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317985
1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2915257
4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide
CID 6072940
ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 21231152
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 98454989
4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione (CID 1317313) is (4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is KCOLSQLMVHKMPL-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H12FN3O5/c21-13-3-7-14(8-4-13)23-20(26)17(19(25)22-23)11-16-9-10-18(29-16)12-1-5-15(6-2-12)24(27)28/h1-11H,(H,22,25)/b17-11+.
What are the key properties of (4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 393.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1317313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).