(5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

C32H32N4O3 — CID 19112172

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

(5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112172) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is (5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112172
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: (5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C3CCCC3)C(=O)C(C#N)=C2C)c(C)c1
• InChI: InChI=1S/C32H32N4O3/c1-4-16-39-26-14-15-27(21(2)17-26)30-23(20-35(34-30)24-10-6-5-7-11-24)18-28-22(3)29(19-33)32(38)36(31(28)37)25-12-8-9-13-25/h5-7,10-11,14-15,17-18,20,25H,4,8-9,12-13,16H2,1-3H3/b28-18+
• InChIKey: RXYSNCNZNXXDDC-MTDXEUNCSA-N
• XLogP: 6.17
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19112172) is (5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C3CCCC3)C(=O)C(C#N)=C2C)c(C)c1.

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

The InChIKey is RXYSNCNZNXXDDC-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-4-16-39-26-14-15-27(21(2)17-26)30-23(20-35(34-30)24-10-6-5-7-11-24)18-28-22(3)29(19-33)32(38)36(31(28)37)25-12-8-9-13-25/h5-7,10-11,14-15,17-18,20,25H,4,8-9,12-13,16H2,1-3H3/b28-18+.

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

(5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 520.63 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).