(5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

C33H34N4O3 — CID 19110106

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

(5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110106) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is (5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110106
• Molecular Formula: C33H34N4O3
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.26
• IUPAC Name: (5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCCCC)C(=O)C(C#N)=C2C)cc1C
• InChI: InChI=1S/C33H34N4O3/c1-5-7-8-12-17-36-32(38)28(24(4)29(21-34)33(36)39)20-26-22-37(27-13-10-9-11-14-27)35-31(26)25-15-16-30(23(3)19-25)40-18-6-2/h6,9-11,13-16,19-20,22H,2,5,7-8,12,17-18H2,1,3-4H3/b28-20+
• InChIKey: DDFONHNXTCVTOD-VFCFBJKWSA-N
• XLogP: 6.59
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.59
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': '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)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19110106) is (5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCCCC)C(=O)C(C#N)=C2C)cc1C.

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

The InChIKey is DDFONHNXTCVTOD-VFCFBJKWSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-5-7-8-12-17-36-32(38)28(24(4)29(21-34)33(36)39)20-26-22-37(27-13-10-9-11-14-27)35-31(26)25-15-16-30(23(3)19-25)40-18-6-2/h6,9-11,13-16,19-20,22H,2,5,7-8,12,17-18H2,1,3-4H3/b28-20+.

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

(5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 534.66 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).