(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one

C27H19N3O5 — CID 20833705

About (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one

(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 20833705) has the molecular formula C27H19N3O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one
• PubChem CID: 20833705
• Molecular Formula: C27H19N3O5
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.13
• IUPAC Name: (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one
• SMILES: COc1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3c3ccccc3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H19N3O5/c1-34-20-12-14-22(24(17-20)30(32)33)25-15-13-21(35-25)16-23-26(18-8-4-2-5-9-18)28-29(27(23)31)19-10-6-3-7-11-19/h2-17H,1H3/b23-16+
• InChIKey: HDIOIPNMHMYURW-XQNSMLJCSA-N
• XLogP: 5.70
• TPSA: 98.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	5.70
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 (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one?

The IUPAC name of (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one (CID 20833705) is (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one.

What is the SMILES notation for (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one?

The canonical SMILES for (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one is COc1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3c3ccccc3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one?

The InChIKey is HDIOIPNMHMYURW-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H19N3O5/c1-34-20-12-14-22(24(17-20)30(32)33)25-15-13-21(35-25)16-23-26(18-8-4-2-5-9-18)28-29(27(23)31)19-10-6-3-7-11-19/h2-17H,1H3/b23-16+.

What are the key properties of (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one?

(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 465.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 20833705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).