(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione

C22H17N3O5 — CID 2264914

IUPAC(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1
InChIInChI=1S/C22H17N3O5/c1-13-3-6-15(7-4-13)24-22(27)19(21(26)23-24)12-17-9-10-20(30-17)18-11-16(25(28)29)8-5-14(18)2/h3-12H,1-2H3,(H,23,26)/b19-12-
InChIKeyLPWGQEHMEASIDD-UNOMPAQXSA-N
MW403.39 g/mol
LogP3.93
Rot. Bonds4

About (4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione

(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (PubChem CID 2264914) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
PubChem CID2264914
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1
InChIInChI=1S/C22H17N3O5/c1-13-3-6-15(7-4-13)24-22(27)19(21(26)23-24)12-17-9-10-20(30-17)18-11-16(25(28)29)8-5-14(18)2/h3-12H,1-2H3,(H,23,26)/b19-12-
InChIKeyLPWGQEHMEASIDD-UNOMPAQXSA-N
XLogP3.93
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.93
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

4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1221911
1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109552
1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317313
4-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5146740
1-(3-chlorophenyl)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2872205
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126017600
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 92898695
(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317985
3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 71820251
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 124533079

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (CID 2264914) is (4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1.
What is the InChIKey of (4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The InChIKey is LPWGQEHMEASIDD-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-13-3-6-15(7-4-13)24-22(27)19(21(26)23-24)12-17-9-10-20(30-17)18-11-16(25(28)29)8-5-14(18)2/h3-12H,1-2H3,(H,23,26)/b19-12-.
What are the key properties of (4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione has a molecular weight of 403.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2264914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).