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

C31H29N5O8 — CID 19113705

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

2-[2-[(5E)-3-cyano-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate (PubChem CID 19113705) has the molecular formula C31H29N5O8 and a molecular weight of 599.60 g/mol. Its IUPAC name is 2-[2-[(5E)-3-cyano-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[(5E)-3-cyano-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
• PubChem CID: 19113705
• Molecular Formula: C31H29N5O8
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.20
• IUPAC Name: 2-[2-[(5E)-3-cyano-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C2C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C31H29N5O8/c1-4-43-28-11-10-22(17-27(28)36(40)41)29-23(19-35(33-29)24-8-6-5-7-9-24)16-25-20(2)26(18-32)31(39)34(30(25)38)12-13-42-14-15-44-21(3)37/h5-11,16-17,19H,4,12-15H2,1-3H3/b25-16+
• InChIKey: ZTZQHOGGYKOPMJ-PCLIKHOPSA-N
• XLogP: 4.02
• TPSA: 166.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[2-[(5E)-3-cyano-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate?

The IUPAC name of 2-[2-[(5E)-3-cyano-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate (CID 19113705) is 2-[2-[(5E)-3-cyano-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate.

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

The canonical SMILES for 2-[2-[(5E)-3-cyano-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCOCCOC(C)=O)C(=O)C(C#N)=C2C)cc1[N+](=O)[O-].

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

The InChIKey is ZTZQHOGGYKOPMJ-PCLIKHOPSA-N. The full InChI is InChI=1S/C31H29N5O8/c1-4-43-28-11-10-22(17-27(28)36(40)41)29-23(19-35(33-29)24-8-6-5-7-9-24)16-25-20(2)26(18-32)31(39)34(30(25)38)12-13-42-14-15-44-21(3)37/h5-11,16-17,19H,4,12-15H2,1-3H3/b25-16+.

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

2-[2-[(5E)-3-cyano-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate has a molecular weight of 599.60 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5E)-3-cyano-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate is sourced from PubChem (CID 19113705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).