(5E)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C31H32N4O3 — CID 19110435

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

(5E)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110435) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is (5E)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110435
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: (5E)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C(C)CC)C(=O)C(C#N)=C2C)c1
• InChI: InChI=1S/C31H32N4O3/c1-5-7-16-38-26-15-11-12-23(17-26)29-24(20-34(33-29)25-13-9-8-10-14-25)18-27-22(4)28(19-32)31(37)35(30(27)36)21(3)6-2/h8-15,17-18,20-21H,5-7,16H2,1-4H3/b27-18+
• InChIKey: MROJRZYNDLZIKE-OVVQPSECSA-N
• XLogP: 6.11
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	6.11
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)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110435) is (5E)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C(C)CC)C(=O)C(C#N)=C2C)c1.

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

The InChIKey is MROJRZYNDLZIKE-OVVQPSECSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-5-7-16-38-26-15-11-12-23(17-26)29-24(20-34(33-29)25-13-9-8-10-14-25)18-27-22(4)28(19-32)31(37)35(30(27)36)21(3)6-2/h8-15,17-18,20-21H,5-7,16H2,1-4H3/b27-18+.

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

(5E)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 508.62 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-butan-2-yl-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).