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

C27H36N4O3 — CID 4235191

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

N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)hexanamide (PubChem CID 4235191) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)hexanamide
• PubChem CID: 4235191
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)hexanamide
• SMILES: CCCCCC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)Cc1ccco1
• InChI: InChI=1S/C27H36N4O3/c1-6-7-8-15-26(33)30(18-21-13-11-16-34-21)19-25(32)28-24-17-23(27(3,4)5)29-31(24)22-14-10-9-12-20(22)2/h9-14,16-17H,6-8,15,18-19H2,1-5H3,(H,28,32)
• InChIKey: RBJLFWLKPHTQBO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.62
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)hexanamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)hexanamide (CID 4235191) is N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)hexanamide.

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

The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)hexanamide is CCCCCC(=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)hexanamide?

The InChIKey is RBJLFWLKPHTQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-6-7-8-15-26(33)30(18-21-13-11-16-34-21)19-25(32)28-24-17-23(27(3,4)5)29-31(24)22-14-10-9-12-20(22)2/h9-14,16-17H,6-8,15,18-19H2,1-5H3,(H,28,32).

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

N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)hexanamide has a molecular weight of 464.61 g/mol, XLogP of 5.62, 10 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)hexanamide is sourced from PubChem (CID 4235191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).