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

C21H13Cl2N3O6 — CID 1361974

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

(4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione (PubChem CID 1361974) has the molecular formula C21H13Cl2N3O6 and a molecular weight of 474.26 g/mol. Its IUPAC name is (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
• PubChem CID: 1361974
• Molecular Formula: C21H13Cl2N3O6
• Molecular Weight: 474.26 g/mol
• Exact Mass: 473.02
• IUPAC Name: (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
• SMILES: COc1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H13Cl2N3O6/c1-31-12-3-5-14(18(10-12)26(29)30)19-7-4-13(32-19)9-15-20(27)24-25(21(15)28)11-2-6-16(22)17(23)8-11/h2-10H,1H3,(H,24,27)/b15-9-
• InChIKey: CCIKHXAXHNIHDA-DHDCSXOGSA-N
• XLogP: 4.63
• TPSA: 114.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.26
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?

The IUPAC name of (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione (CID 1361974) is (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione.

What is the SMILES notation for (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?

The canonical SMILES for (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione is COc1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1.

What is the InChIKey of (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?

The InChIKey is CCIKHXAXHNIHDA-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H13Cl2N3O6/c1-31-12-3-5-14(18(10-12)26(29)30)19-7-4-13(32-19)9-15-20(27)24-25(21(15)28)11-2-6-16(22)17(23)8-11/h2-10H,1H3,(H,24,27)/b15-9-.

What are the key properties of (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione?

(4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 474.26 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1361974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).