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

C30H29N5O5S — CID 19110276

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

(5E)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 19110276) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
• PubChem CID: 19110276
• Molecular Formula: C30H29N5O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.19
• IUPAC Name: (5E)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C30H29N5O5S/c1-20(2)35-29(36)26(21(3)27(18-31)30(35)37)17-23-19-34(24-9-5-4-6-10-24)32-28(23)22-8-7-11-25(16-22)41(38,39)33-12-14-40-15-13-33/h4-11,16-17,19-20H,12-15H2,1-3H3/b26-17+
• InChIKey: SKZUGSVFJIPJAR-YZSQISJMSA-N
• XLogP: 3.56
• TPSA: 125.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile (CID 19110276) is (5E)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.

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

The InChIKey is SKZUGSVFJIPJAR-YZSQISJMSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-20(2)35-29(36)26(21(3)27(18-31)30(35)37)17-23-19-34(24-9-5-4-6-10-24)32-28(23)22-8-7-11-25(16-22)41(38,39)33-12-14-40-15-13-33/h4-11,16-17,19-20H,12-15H2,1-3H3/b26-17+.

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

(5E)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 571.66 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 19110276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).