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

C31H31N5O5S — CID 19110518

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

(5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110518) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is (5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110518
• Molecular Formula: C31H31N5O5S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.20
• IUPAC Name: (5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C31H31N5O5S/c1-21(2)19-35-30(37)27(22(3)28(18-32)31(35)38)17-24-20-36(25-7-5-4-6-8-25)33-29(24)23-9-11-26(12-10-23)42(39,40)34-13-15-41-16-14-34/h4-12,17,20-21H,13-16,19H2,1-3H3/b27-17+
• InChIKey: BRZZYWHAXBEWBC-WPWMEQJKSA-N
• XLogP: 3.81
• TPSA: 125.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	3.81
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-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19110518) is (5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.

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

The InChIKey is BRZZYWHAXBEWBC-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H31N5O5S/c1-21(2)19-35-30(37)27(22(3)28(18-32)31(35)38)17-24-20-36(25-7-5-4-6-8-25)33-29(24)23-9-11-26(12-10-23)42(39,40)34-13-15-41-16-14-34/h4-12,17,20-21H,13-16,19H2,1-3H3/b27-17+.

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

(5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 585.69 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).