(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

C21H11ClF3N3O4 — CID 2292315

About (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 2292315) has the molecular formula C21H11ClF3N3O4 and a molecular weight of 461.78 g/mol. Its IUPAC name is (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
• PubChem CID: 2292315
• Molecular Formula: C21H11ClF3N3O4
• Molecular Weight: 461.78 g/mol
• Exact Mass: 461.04
• IUPAC Name: (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
• SMILES: O=C1/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(C(F)(F)F)=NN1c1ccccc1
• InChI: InChI=1S/C21H11ClF3N3O4/c22-17-8-6-13(28(30)31)10-15(17)18-9-7-14(32-18)11-16-19(21(23,24)25)26-27(20(16)29)12-4-2-1-3-5-12/h1-11H/b16-11-
• InChIKey: WMCLIXHYLOVTPK-WJDWOHSUSA-N
• XLogP: 5.86
• TPSA: 88.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.78
LogP ≤ 5	5.86
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-phenyl-5-(trifluoromethyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 2292315) is (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

What is the SMILES notation for (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?

The canonical SMILES for (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is O=C1/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(C(F)(F)F)=NN1c1ccccc1.

What is the InChIKey of (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?

The InChIKey is WMCLIXHYLOVTPK-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H11ClF3N3O4/c22-17-8-6-13(28(30)31)10-15(17)18-9-7-14(32-18)11-16-19(21(23,24)25)26-27(20(16)29)12-4-2-1-3-5-12/h1-11H/b16-11-.

What are the key properties of (4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?

(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 461.78 g/mol, XLogP of 5.86, 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-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 2292315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).