(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C33H36N4O4 — CID 19111234

About (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19111234) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
• PubChem CID: 19111234
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)cc1C
• InChI: InChI=1S/C33H36N4O4/c1-6-16-41-30-14-13-25(18-23(30)4)31-26(21-37(35-31)27-11-8-7-9-12-27)19-28-24(5)29(20-34)33(39)36(32(28)38)15-10-17-40-22(2)3/h7-9,11-14,18-19,21-22H,6,10,15-17H2,1-5H3/b28-19+
• InChIKey: RUDWZVQZNPCRRE-TURZUDJPSA-N
• XLogP: 6.04
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.04
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': 'Aliphatic_long_chain', '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)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19111234) is (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)cc1C.

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

The InChIKey is RUDWZVQZNPCRRE-TURZUDJPSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-6-16-41-30-14-13-25(18-23(30)4)31-26(21-37(35-31)27-11-8-7-9-12-27)19-28-24(5)29(20-34)33(39)36(32(28)38)15-10-17-40-22(2)3/h7-9,11-14,18-19,21-22H,6,10,15-17H2,1-5H3/b28-19+.

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

(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 552.68 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).