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

C37H35N5O5S — CID 19112923

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

(5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112923) has the molecular formula C37H35N5O5S and a molecular weight of 661.78 g/mol. Its IUPAC name is (5E)-1-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112923
• Molecular Formula: C37H35N5O5S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.24
• IUPAC Name: (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C(=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/C37H35N5O5S/c1-25-9-8-18-40(22-25)48(45,46)32-13-7-10-28(19-32)35-29(24-42(39-35)30-11-5-4-6-12-30)20-33-26(2)34(21-38)37(44)41(36(33)43)23-27-14-16-31(47-3)17-15-27/h4-7,10-17,19-20,24-25H,8-9,18,22-23H2,1-3H3/b33-20+
• InChIKey: OTXLRTNMMVJWTM-FMFFXOCNSA-N
• XLogP: 5.76
• TPSA: 125.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	5.76
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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19112923) is (5E)-1-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is COc1ccc(CN2C(=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-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is OTXLRTNMMVJWTM-FMFFXOCNSA-N. The full InChI is InChI=1S/C37H35N5O5S/c1-25-9-8-18-40(22-25)48(45,46)32-13-7-10-28(19-32)35-29(24-42(39-35)30-11-5-4-6-12-30)20-33-26(2)34(21-38)37(44)41(36(33)43)23-27-14-16-31(47-3)17-15-27/h4-7,10-17,19-20,24-25H,8-9,18,22-23H2,1-3H3/b33-20+.

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

(5E)-1-[(4-methoxyphenyl)methyl]-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 661.78 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(4-methoxyphenyl)methyl]-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 19112923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).