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

C28H36N4O2S — CID 42733558

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

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide (PubChem CID 42733558) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide
• PubChem CID: 42733558
• Molecular Formula: C28H36N4O2S
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.26
• IUPAC Name: N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)CSc2ccccc2)cc1
• InChI: InChI=1S/C28H36N4O2S/c1-20(2)17-31(27(34)19-35-23-10-8-7-9-11-23)18-26(33)29-25-16-24(28(4,5)6)30-32(25)22-14-12-21(3)13-15-22/h7-16,20H,17-19H2,1-6H3,(H,29,33)
• InChIKey: COBNCVGCYPOFAZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide (CID 42733558) is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide.

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

The canonical SMILES for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)CSc2ccccc2)cc1.

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

The InChIKey is COBNCVGCYPOFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-20(2)17-31(27(34)19-35-23-10-8-7-9-11-23)18-26(33)29-25-16-24(28(4,5)6)30-32(25)22-14-12-21(3)13-15-22/h7-16,20H,17-19H2,1-6H3,(H,29,33).

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

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide has a molecular weight of 492.69 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide is sourced from PubChem (CID 42733558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).