(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one

C21H12Cl3N3O4 — CID 6153361

About (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one

(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one (PubChem CID 6153361) has the molecular formula C21H12Cl3N3O4 and a molecular weight of 476.70 g/mol. Its IUPAC name is (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
• PubChem CID: 6153361
• Molecular Formula: C21H12Cl3N3O4
• Molecular Weight: 476.70 g/mol
• Exact Mass: 474.99
• IUPAC Name: (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
• SMILES: CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
• InChI: InChI=1S/C21H12Cl3N3O4/c1-11-15(21(28)26(25-11)12-2-6-18(23)19(24)9-12)10-14-4-7-20(31-14)16-8-13(27(29)30)3-5-17(16)22/h2-10H,1H3/b15-10-
• InChIKey: NMXGGCPHTMLFRH-GDNBJRDFSA-N
• XLogP: 6.62
• TPSA: 88.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.70
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one (CID 6153361) is (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one.

What is the SMILES notation for (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?

The canonical SMILES for (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1.

What is the InChIKey of (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?

The InChIKey is NMXGGCPHTMLFRH-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H12Cl3N3O4/c1-11-15(21(28)26(25-11)12-2-6-18(23)19(24)9-12)10-14-4-7-20(31-14)16-8-13(27(29)30)3-5-17(16)22/h2-10H,1H3/b15-10-.

What are the key properties of (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?

(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one has a molecular weight of 476.70 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 6153361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).