5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide

C₂₈H₃₄N₄O₅ — CID 144973904

About 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 144973904) has the molecular formula C₂₈H₃₄N₄O₅ and a molecular weight of 506.60 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide
• PubChem CID: 144973904
• Molecular Formula: C₂₈H₃₄N₄O₅
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)NC(CC(=O)NCC=O)CC(C)C)nn1-c1ccc(C)cc1
• InChI: InChI=1S/C28H34N4O5/c1-18(2)15-20(16-26(34)29-13-14-33)30-28(35)22-17-23(27-24(36-4)7-6-8-25(27)37-5)32(31-22)21-11-9-19(3)10-12-21/h6-12,14,17-18,20H,13,15-16H2,1-5H3,(H,29,34)(H,30,35)
• InChIKey: YDONVFUDDDCTGO-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide?

The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide (CID 144973904) is 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide?

The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)NC(CC(=O)NCC=O)CC(C)C)nn1-c1ccc(C)cc1.

What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide?

The InChIKey is YDONVFUDDDCTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-18(2)15-20(16-26(34)29-13-14-33)30-28(35)22-17-23(27-24(36-4)7-6-8-25(27)37-5)32(31-22)21-11-9-19(3)10-12-21/h6-12,14,17-18,20H,13,15-16H2,1-5H3,(H,29,34)(H,30,35).

What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide?

5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethoxyphenyl)-N-[5-methyl-1-oxo-1-(2-oxoethylamino)hexan-3-yl]-1-(4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 144973904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144973904 — identifiers, structure, computed properties (public domain)

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