2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate

C27H21N5O6 — CID 19113428

About 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate

2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate (PubChem CID 19113428) has the molecular formula C27H21N5O6 and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate
• PubChem CID: 19113428
• Molecular Formula: C27H21N5O6
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.15
• IUPAC Name: 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate
• SMILES: CC(=O)OCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C27H21N5O6/c1-17-23(26(34)30(12-13-38-18(2)33)27(35)24(17)15-28)14-20-16-31(21-6-4-3-5-7-21)29-25(20)19-8-10-22(11-9-19)32(36)37/h3-11,14,16H,12-13H2,1-2H3/b23-14+
• InChIKey: MIKFVUFMUFCSOW-OEAKJJBVSA-N
• XLogP: 3.60
• TPSA: 148.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', '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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate?

The IUPAC name of 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate (CID 19113428) is 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate.

What is the SMILES notation for 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate?

The canonical SMILES for 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate is CC(=O)OCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C1=O.

What is the InChIKey of 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate?

The InChIKey is MIKFVUFMUFCSOW-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H21N5O6/c1-17-23(26(34)30(12-13-38-18(2)33)27(35)24(17)15-28)14-20-16-31(21-6-4-3-5-7-21)29-25(20)19-8-10-22(11-9-19)32(36)37/h3-11,14,16H,12-13H2,1-2H3/b23-14+.

What are the key properties of 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate?

2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate has a molecular weight of 511.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate is sourced from PubChem (CID 19113428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).