(5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

C38H37N5O5S — CID 19113064

About (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

(5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19113064) has the molecular formula C38H37N5O5S and a molecular weight of 675.81 g/mol. Its IUPAC name is (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19113064
• Molecular Formula: C38H37N5O5S
• Molecular Weight: 675.81 g/mol
• Exact Mass: 675.25
• IUPAC Name: (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCCC(C)C4)c3)C2=O)cc1
• InChI: InChI=1S/C38H37N5O5S/c1-26-9-8-19-41(24-26)49(46,47)33-13-7-10-29(21-33)36-30(25-43(40-36)31-11-5-4-6-12-31)22-34-27(2)35(23-39)38(45)42(37(34)44)20-18-28-14-16-32(48-3)17-15-28/h4-7,10-17,21-22,25-26H,8-9,18-20,24H2,1-3H3/b34-22+
• InChIKey: DMCMQMGEAUABRR-PPOKSSTKSA-N
• XLogP: 5.80
• TPSA: 125.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.81
LogP ≤ 5	5.80
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)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19113064) is (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCCC(C)C4)c3)C2=O)cc1.

What is the InChIKey of (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is DMCMQMGEAUABRR-PPOKSSTKSA-N. The full InChI is InChI=1S/C38H37N5O5S/c1-26-9-8-19-41(24-26)49(46,47)33-13-7-10-29(21-33)36-30(25-43(40-36)31-11-5-4-6-12-31)22-34-27(2)35(23-39)38(45)42(37(34)44)20-18-28-14-16-32(48-3)17-15-28/h4-7,10-17,21-22,25-26H,8-9,18-20,24H2,1-3H3/b34-22+.

What are the key properties of (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

(5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 675.81 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19113064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).