N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide

C28H44N4O2 — CID 4214119

About N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide

N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide (PubChem CID 4214119) has the molecular formula C28H44N4O2 and a molecular weight of 468.69 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide
• PubChem CID: 4214119
• Molecular Formula: C28H44N4O2
• Molecular Weight: 468.69 g/mol
• Exact Mass: 468.35
• IUPAC Name: N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide
• SMILES: CCCCCCCC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)CC(C)C
• InChI: InChI=1S/C28H44N4O2/c1-8-9-10-11-12-13-27(34)31(19-21(2)3)20-26(33)29-25-18-24(28(5,6)7)30-32(25)23-16-14-22(4)15-17-23/h14-18,21H,8-13,19-20H2,1-7H3,(H,29,33)
• InChIKey: JMQYCFUQRMETKQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.69
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide (CID 4214119) is N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide.

What is the SMILES notation for N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide?

The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide is CCCCCCCC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)CC(C)C.

What is the InChIKey of N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide?

The InChIKey is JMQYCFUQRMETKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O2/c1-8-9-10-11-12-13-27(34)31(19-21(2)3)20-26(33)29-25-18-24(28(5,6)7)30-32(25)23-16-14-22(4)15-17-23/h14-18,21H,8-13,19-20H2,1-7H3,(H,29,33).

What are the key properties of N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide?

N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide has a molecular weight of 468.69 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide is sourced from PubChem (CID 4214119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).