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

C22H17N3O5 — CID 46254816

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

(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 46254816) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 46254816
• Molecular Formula: C22H17N3O5
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.12
• IUPAC Name: (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: COc1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H17N3O5/c1-14-19(22(26)24(23-14)15-6-4-3-5-7-15)12-17-9-11-21(30-17)18-10-8-16(29-2)13-20(18)25(27)28/h3-13H,1-2H3/b19-12+
• InChIKey: RIHDDTHJOBUGTQ-XDHOZWIPSA-N
• XLogP: 4.67
• TPSA: 98.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	4.67
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]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 46254816) is (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for (4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)o2)c([N+](=O)[O-])c1.

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

The InChIKey is RIHDDTHJOBUGTQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-14-19(22(26)24(23-14)15-6-4-3-5-7-15)12-17-9-11-21(30-17)18-10-8-16(29-2)13-20(18)25(27)28/h3-13H,1-2H3/b19-12+.

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

(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 403.39 g/mol, XLogP of 4.67, 5 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]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 46254816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).