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

C35H32N4O3 — CID 19110723

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

(5E)-1-benzyl-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110723) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is (5E)-1-benzyl-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-benzyl-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110723
• Molecular Formula: C35H32N4O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.25
• IUPAC Name: (5E)-1-benzyl-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCC(C)C)cc1C
• InChI: InChI=1S/C35H32N4O3/c1-23(2)22-42-29-15-16-30(24(3)17-29)33-27(21-39(37-33)28-13-9-6-10-14-28)18-31-25(4)32(19-36)35(41)38(34(31)40)20-26-11-7-5-8-12-26/h5-18,21,23H,20,22H2,1-4H3/b31-18+
• InChIKey: FYVWNZUQAUSSNP-FDAWAROLSA-N
• XLogP: 6.68
• 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	556.67
LogP ≤ 5	6.68
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)-1-benzyl-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-benzyl-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19110723) is (5E)-1-benzyl-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-benzyl-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCC(C)C)cc1C.

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

The InChIKey is FYVWNZUQAUSSNP-FDAWAROLSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-23(2)22-42-29-15-16-30(24(3)17-29)33-27(21-39(37-33)28-13-9-6-10-14-28)18-31-25(4)32(19-36)35(41)38(34(31)40)20-26-11-7-5-8-12-26/h5-18,21,23H,20,22H2,1-4H3/b31-18+.

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

(5E)-1-benzyl-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 556.67 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-benzyl-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).