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

C34H30N4O4 — CID 19112443

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

(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112443) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112443
• Molecular Formula: C34H30N4O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.23
• IUPAC Name: (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2=O)cc1OC
• InChI: InChI=1S/C34H30N4O4/c1-22-10-13-25(14-11-22)32-26(21-38(36-32)27-8-6-5-7-9-27)19-28-23(2)29(20-35)34(40)37(33(28)39)17-16-24-12-15-30(41-3)31(18-24)42-4/h5-15,18-19,21H,16-17H2,1-4H3/b28-19+
• InChIKey: KBRWRPQLVOEEBD-TURZUDJPSA-N
• XLogP: 5.70
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.70
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)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19112443) is (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2=O)cc1OC.

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

The InChIKey is KBRWRPQLVOEEBD-TURZUDJPSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-22-10-13-25(14-11-22)32-26(21-38(36-32)27-8-6-5-7-9-27)19-28-23(2)29(20-35)34(40)37(33(28)39)17-16-24-12-15-30(41-3)31(18-24)42-4/h5-15,18-19,21H,16-17H2,1-4H3/b28-19+.

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

(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 558.64 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).