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

C31H30N4O3 — CID 19112171

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

(5E)-1-cyclopentyl-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112171) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is (5E)-1-cyclopentyl-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-cyclopentyl-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112171
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: (5E)-1-cyclopentyl-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C3CCCC3)C(=O)C(C#N)=C2C)c(C)c1
• InChI: InChI=1S/C31H30N4O3/c1-4-38-25-14-15-26(20(2)16-25)29-22(19-34(33-29)23-10-6-5-7-11-23)17-27-21(3)28(18-32)31(37)35(30(27)36)24-12-8-9-13-24/h5-7,10-11,14-17,19,24H,4,8-9,12-13H2,1-3H3/b27-17+
• InChIKey: WZTFTAGVQGYHFB-WPWMEQJKSA-N
• XLogP: 5.78
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.78
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-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-cyclopentyl-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112171) is (5E)-1-cyclopentyl-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-cyclopentyl-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOc1ccc(-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-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is WZTFTAGVQGYHFB-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-4-38-25-14-15-26(20(2)16-25)29-22(19-34(33-29)23-10-6-5-7-11-23)17-27-21(3)28(18-32)31(37)35(30(27)36)24-12-8-9-13-24/h5-7,10-11,14-17,19,24H,4,8-9,12-13H2,1-3H3/b27-17+.

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

(5E)-1-cyclopentyl-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 506.61 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-cyclopentyl-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).