(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C32H32N4O4 — CID 19111254

About (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19111254) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
• PubChem CID: 19111254
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)cc1
• InChI: InChI=1S/C32H32N4O4/c1-5-17-40-27-14-12-24(13-15-27)30-25(21-36(34-30)26-10-7-6-8-11-26)19-28-23(4)29(20-33)32(38)35(31(28)37)16-9-18-39-22(2)3/h5-8,10-15,19,21-22H,1,9,16-18H2,2-4H3/b28-19+
• InChIKey: IPPSJZINPKUMOF-TURZUDJPSA-N
• XLogP: 5.51
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.51
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': 'isolated_alkene', '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-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19111254) is (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)cc1.

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

The InChIKey is IPPSJZINPKUMOF-TURZUDJPSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-5-17-40-27-14-12-24(13-15-27)30-25(21-36(34-30)26-10-7-6-8-11-26)19-28-23(4)29(20-33)32(38)35(31(28)37)16-9-18-39-22(2)3/h5-8,10-15,19,21-22H,1,9,16-18H2,2-4H3/b28-19+.

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

(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 536.63 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).