(5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

C30H29N5O6S — CID 19110839

About (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

(5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110839) has the molecular formula C30H29N5O6S and a molecular weight of 587.66 g/mol. Its IUPAC name is (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110839
• Molecular Formula: C30H29N5O6S
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.18
• IUPAC Name: (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: COCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O
• InChI: InChI=1S/C30H29N5O6S/c1-21-26(29(36)34(13-14-40-2)30(37)27(21)19-31)18-23-20-35(24-8-4-3-5-9-24)32-28(23)22-7-6-10-25(17-22)42(38,39)33-11-15-41-16-12-33/h3-10,17-18,20H,11-16H2,1-2H3/b26-18+
• InChIKey: RWOXERKTRBFNLZ-NLRVBDNBSA-N
• XLogP: 2.80
• TPSA: 134.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	2.80
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19110839) is (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is COCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O.

What is the InChIKey of (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is RWOXERKTRBFNLZ-NLRVBDNBSA-N. The full InChI is InChI=1S/C30H29N5O6S/c1-21-26(29(36)34(13-14-40-2)30(37)27(21)19-31)18-23-20-35(24-8-4-3-5-9-24)32-28(23)22-7-6-10-25(17-22)42(38,39)33-11-15-41-16-12-33/h3-10,17-18,20H,11-16H2,1-2H3/b26-18+.

What are the key properties of (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

(5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 587.66 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).