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

C36H32Cl2N4O3 — CID 19110138

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

(5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110138) has the molecular formula C36H32Cl2N4O3 and a molecular weight of 639.58 g/mol. Its IUPAC name is (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110138
• Molecular Formula: C36H32Cl2N4O3
• Molecular Weight: 639.58 g/mol
• Exact Mass: 638.19
• IUPAC Name: (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O
• InChI: InChI=1S/C36H32Cl2N4O3/c1-3-4-5-9-18-41-35(43)31(24(2)32(21-39)36(41)44)19-27-22-42(29-10-7-6-8-11-29)40-34(27)25-13-16-30(17-14-25)45-23-26-12-15-28(37)20-33(26)38/h6-8,10-17,19-20,22H,3-5,9,18,23H2,1-2H3/b31-19+
• InChIKey: NPUBHXKVNMSVMJ-ZCTHSVRISA-N
• XLogP: 8.60
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.58
LogP ≤ 5	8.60
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': '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]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110138) is (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O.

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

The InChIKey is NPUBHXKVNMSVMJ-ZCTHSVRISA-N. The full InChI is InChI=1S/C36H32Cl2N4O3/c1-3-4-5-9-18-41-35(43)31(24(2)32(21-39)36(41)44)19-27-22-42(29-10-7-6-8-11-29)40-34(27)25-13-16-30(17-14-25)45-23-26-12-15-28(37)20-33(26)38/h6-8,10-17,19-20,22H,3-5,9,18,23H2,1-2H3/b31-19+.

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

(5E)-5-[[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 639.58 g/mol, XLogP of 8.60, 11 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]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).