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

C32H32N4O4 — CID 19111607

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

(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19111607) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 19111607
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CC3CCCO3)C(=O)C(C#N)=C2C)cc1C
• InChI: InChI=1S/C32H32N4O4/c1-4-14-40-29-13-12-23(16-21(29)2)30-24(19-36(34-30)25-9-6-5-7-10-25)17-27-22(3)28(18-33)32(38)35(31(27)37)20-26-11-8-15-39-26/h5-7,9-10,12-13,16-17,19,26H,4,8,11,14-15,20H2,1-3H3/b27-17+
• InChIKey: SQPWKKFELLSDGT-WPWMEQJKSA-N
• XLogP: 5.41
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.41
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)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 19111607) is (5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CC3CCCO3)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-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The InChIKey is SQPWKKFELLSDGT-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-4-14-40-29-13-12-23(16-21(29)2)30-24(19-36(34-30)25-9-6-5-7-10-25)17-27-22(3)28(18-33)32(38)35(31(27)37)20-26-11-8-15-39-26/h5-7,9-10,12-13,16-17,19,26H,4,8,11,14-15,20H2,1-3H3/b27-17+.

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

(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 536.63 g/mol, XLogP of 5.41, 8 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-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).