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

C31H31N5O4S — CID 19110237

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

(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 19110237) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1-propan-2-ylpyridine-3-carbonitrile
• PubChem CID: 19110237
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1-propan-2-ylpyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C31H31N5O4S/c1-21(2)36-30(37)27(22(3)28(19-32)31(36)38)18-24-20-35(25-10-6-4-7-11-25)33-29(24)23-12-14-26(15-13-23)41(39,40)34-16-8-5-9-17-34/h4,6-7,10-15,18,20-21H,5,8-9,16-17H2,1-3H3/b27-18+
• InChIKey: RAPYYUHVAIWRGB-OVVQPSECSA-N
• XLogP: 4.71
• TPSA: 116.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1-propan-2-ylpyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1-propan-2-ylpyridine-3-carbonitrile (CID 19110237) is (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1-propan-2-ylpyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1-propan-2-ylpyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1.

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

The InChIKey is RAPYYUHVAIWRGB-OVVQPSECSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-21(2)36-30(37)27(22(3)28(19-32)31(36)38)18-24-20-35(25-10-6-4-7-11-25)33-29(24)23-12-14-26(15-13-23)41(39,40)34-16-8-5-9-17-34/h4,6-7,10-15,18,20-21H,5,8-9,16-17H2,1-3H3/b27-18+.

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

(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 569.69 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 19110237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).