2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide

C26H28N4O2S — CID 27372712

About 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide

2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide (PubChem CID 27372712) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 27372712
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
• SMILES: CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3c(C)cccc3C)nccn2n1
• InChI: InChI=1S/C26H28N4O2S/c1-4-5-15-32-23-12-7-6-11-20(23)21-16-22-26(27-13-14-30(22)29-21)33-17-24(31)28-25-18(2)9-8-10-19(25)3/h6-14,16H,4-5,15,17H2,1-3H3,(H,28,31)
• InChIKey: BFOZGSSIYSSFOR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide (CID 27372712) is 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide is CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3c(C)cccc3C)nccn2n1.

What is the InChIKey of 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is BFOZGSSIYSSFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-4-5-15-32-23-12-7-6-11-20(23)21-16-22-26(27-13-14-30(22)29-21)33-17-24(31)28-25-18(2)9-8-10-19(25)3/h6-14,16H,4-5,15,17H2,1-3H3,(H,28,31).

What are the key properties of 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide?

2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 460.60 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 27372712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).