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

C22H14F3N3O5 — CID 1325019

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

(4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 1325019) has the molecular formula C22H14F3N3O5 and a molecular weight of 457.36 g/mol. Its IUPAC name is (4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
• PubChem CID: 1325019
• Molecular Formula: C22H14F3N3O5
• Molecular Weight: 457.36 g/mol
• Exact Mass: 457.09
• IUPAC Name: (4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
• SMILES: COc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C(F)(F)F)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H14F3N3O5/c1-32-14-7-9-16(18(12-14)28(30)31)19-10-8-15(33-19)11-17-20(22(23,24)25)26-27(21(17)29)13-5-3-2-4-6-13/h2-12H,1H3/b17-11-
• InChIKey: BPJXIZFDTWJFME-BOPFTXTBSA-N
• XLogP: 5.21
• TPSA: 98.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.36
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 1325019) is (4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is COc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C(F)(F)F)o2)c([N+](=O)[O-])c1.

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

The InChIKey is BPJXIZFDTWJFME-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H14F3N3O5/c1-32-14-7-9-16(18(12-14)28(30)31)19-10-8-15(33-19)11-17-20(22(23,24)25)26-27(21(17)29)13-5-3-2-4-6-13/h2-12H,1H3/b17-11-.

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

(4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 457.36 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 1325019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).