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

C25H38N4O2 — CID 42733287

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

N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide (PubChem CID 42733287) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
• PubChem CID: 42733287
• Molecular Formula: C25H38N4O2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.30
• IUPAC Name: N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
• SMILES: CCCCCC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C25H38N4O2/c1-8-9-10-11-24(31)28(18(2)3)17-23(30)26-22-16-21(25(5,6)7)27-29(22)20-14-12-19(4)13-15-20/h12-16,18H,8-11,17H2,1-7H3,(H,26,30)
• InChIKey: YFTOWXACAOPFDU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	5.23
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-propan-2-ylhexanamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide (CID 42733287) is N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide.

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

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

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

The InChIKey is YFTOWXACAOPFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-8-9-10-11-24(31)28(18(2)3)17-23(30)26-22-16-21(25(5,6)7)27-29(22)20-14-12-19(4)13-15-20/h12-16,18H,8-11,17H2,1-7H3,(H,26,30).

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

N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide has a molecular weight of 426.61 g/mol, XLogP of 5.23, 9 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-propan-2-ylhexanamide is sourced from PubChem (CID 42733287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).