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

C31H30N4O3 — CID 19112080

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

(5E)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 19112080) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
• PubChem CID: 19112080
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: (5E)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2C)C1=O
• InChI: InChI=1S/C31H30N4O3/c1-6-14-34-30(36)27(22(5)28(17-32)31(34)37)16-23-18-35(24-10-8-7-9-11-24)33-29(23)26-13-12-25(15-21(26)4)38-19-20(2)3/h6-13,15-16,18,20H,1,14,19H2,2-5H3/b27-16+
• InChIKey: GFMBQAZYLNQNDO-JVWAILMASA-N
• XLogP: 5.66
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.66
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': '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)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile (CID 19112080) is (5E)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2C)C1=O.

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

The InChIKey is GFMBQAZYLNQNDO-JVWAILMASA-N. The full InChI is InChI=1S/C31H30N4O3/c1-6-14-34-30(36)27(22(5)28(17-32)31(34)37)16-23-18-35(24-10-8-7-9-11-24)33-29(23)26-13-12-25(15-21(26)4)38-19-20(2)3/h6-13,15-16,18,20H,1,14,19H2,2-5H3/b27-16+.

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

(5E)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 506.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 19112080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).