N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide

C31H44N4O3 — CID 4238107

About N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide

N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide (PubChem CID 4238107) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide
• PubChem CID: 4238107
• Molecular Formula: C31H44N4O3
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.34
• IUPAC Name: N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide
• SMILES: CCCCCCCCCC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)Cc1ccco1
• InChI: InChI=1S/C31H44N4O3/c1-6-7-8-9-10-11-12-19-30(37)34(22-25-17-15-20-38-25)23-29(36)32-28-21-27(31(3,4)5)33-35(28)26-18-14-13-16-24(26)2/h13-18,20-21H,6-12,19,22-23H2,1-5H3,(H,32,36)
• InChIKey: SOQAHPRIRILMSN-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide (CID 4238107) is N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide.

What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide?

The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide is CCCCCCCCCC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)Cc1ccco1.

What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide?

The InChIKey is SOQAHPRIRILMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-6-7-8-9-10-11-12-19-30(37)34(22-25-17-15-20-38-25)23-29(36)32-28-21-27(31(3,4)5)33-35(28)26-18-14-13-16-24(26)2/h13-18,20-21H,6-12,19,22-23H2,1-5H3,(H,32,36).

What are the key properties of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide?

N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide has a molecular weight of 520.72 g/mol, XLogP of 7.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide is sourced from PubChem (CID 4238107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).