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

C34H29ClN4O3 — CID 19111784

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

(5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19111784) has the molecular formula C34H29ClN4O3 and a molecular weight of 577.08 g/mol. Its IUPAC name is (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 19111784
• Molecular Formula: C34H29ClN4O3
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.19
• IUPAC Name: (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C(C)c3ccccc3)C(=O)C(C#N)=C2C)cc1Cl
• InChI: InChI=1S/C34H29ClN4O3/c1-4-17-42-31-16-15-25(19-30(31)35)32-26(21-38(37-32)27-13-9-6-10-14-27)18-28-22(2)29(20-36)34(41)39(33(28)40)23(3)24-11-7-5-8-12-24/h5-16,18-19,21,23H,4,17H2,1-3H3/b28-18+
• InChIKey: OZQVXSSFQLTZJB-MTDXEUNCSA-N
• XLogP: 7.33
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	7.33
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)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 19111784) is (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C(C)c3ccccc3)C(=O)C(C#N)=C2C)cc1Cl.

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

The InChIKey is OZQVXSSFQLTZJB-MTDXEUNCSA-N. The full InChI is InChI=1S/C34H29ClN4O3/c1-4-17-42-31-16-15-25(19-30(31)35)32-26(21-38(37-32)27-13-9-6-10-14-27)18-28-22(2)29(20-36)34(41)39(33(28)40)23(3)24-11-7-5-8-12-24/h5-16,18-19,21,23H,4,17H2,1-3H3/b28-18+.

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

(5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 577.08 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).