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

C38H28Cl2N4O3 — CID 19111779

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

(5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19111779) has the molecular formula C38H28Cl2N4O3 and a molecular weight of 659.57 g/mol. Its IUPAC name is (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 19111779
• Molecular Formula: C38H28Cl2N4O3
• Molecular Weight: 659.57 g/mol
• Exact Mass: 658.15
• IUPAC Name: (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C(C)c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C38H28Cl2N4O3/c1-24-33(37(45)44(38(46)34(24)21-41)25(2)26-9-5-3-6-10-26)19-29-22-43(31-11-7-4-8-12-31)42-36(29)27-14-17-32(18-15-27)47-23-28-13-16-30(39)20-35(28)40/h3-20,22,25H,23H2,1-2H3/b33-19+
• InChIKey: XMXPDUFEFSGILC-HNSNBQBZSA-N
• XLogP: 8.78
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.57
LogP ≤ 5	8.78
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-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 19111779) is (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-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-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C(C)c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is XMXPDUFEFSGILC-HNSNBQBZSA-N. The full InChI is InChI=1S/C38H28Cl2N4O3/c1-24-33(37(45)44(38(46)34(24)21-41)25(2)26-9-5-3-6-10-26)19-29-22-43(31-11-7-4-8-12-31)42-36(29)27-14-17-32(18-15-27)47-23-28-13-16-30(39)20-35(28)40/h3-20,22,25H,23H2,1-2H3/b33-19+.

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

(5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 659.57 g/mol, XLogP of 8.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).