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

C31H31N5O7S — CID 19113758

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

2-[2-[(5E)-3-cyano-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate (PubChem CID 19113758) has the molecular formula C31H31N5O7S and a molecular weight of 617.68 g/mol. Its IUPAC name is 2-[2-[(5E)-3-cyano-5-[[3-[3-(dimethylsulfamoyl)phenyl]-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-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
• PubChem CID: 19113758
• Molecular Formula: C31H31N5O7S
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.19
• IUPAC Name: 2-[2-[(5E)-3-cyano-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
• SMILES: CC(=O)OCCOCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C1=O
• InChI: InChI=1S/C31H31N5O7S/c1-21-27(30(38)35(31(39)28(21)19-32)13-14-42-15-16-43-22(2)37)18-24-20-36(25-10-6-5-7-11-25)33-29(24)23-9-8-12-26(17-23)44(40,41)34(3)4/h5-12,17-18,20H,13-16H2,1-4H3/b27-18+
• InChIKey: SHPCDFWPBQUWLC-OVVQPSECSA-N
• XLogP: 2.96
• TPSA: 151.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5E)-3-cyano-5-[[3-[3-(dimethylsulfamoyl)phenyl]-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-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate (CID 19113758) is 2-[2-[(5E)-3-cyano-5-[[3-[3-(dimethylsulfamoyl)phenyl]-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-[3-(dimethylsulfamoyl)phenyl]-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-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate is CC(=O)OCCOCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)C1=O.

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

The InChIKey is SHPCDFWPBQUWLC-OVVQPSECSA-N. The full InChI is InChI=1S/C31H31N5O7S/c1-21-27(30(38)35(31(39)28(21)19-32)13-14-42-15-16-43-22(2)37)18-24-20-36(25-10-6-5-7-11-25)33-29(24)23-9-8-12-26(17-23)44(40,41)34(3)4/h5-12,17-18,20H,13-16H2,1-4H3/b27-18+.

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

2-[2-[(5E)-3-cyano-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate has a molecular weight of 617.68 g/mol, XLogP of 2.96, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5E)-3-cyano-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate is sourced from PubChem (CID 19113758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).