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

C27H30N4O2S — CID 27372713

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

2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 27372713) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 27372713
• Molecular Formula: C27H30N4O2S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.21
• IUPAC Name: 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3c(C)cc(C)cc3C)nccn2n1
• InChI: InChI=1S/C27H30N4O2S/c1-5-6-13-33-24-10-8-7-9-21(24)22-16-23-27(28-11-12-31(23)30-22)34-17-25(32)29-26-19(3)14-18(2)15-20(26)4/h7-12,14-16H,5-6,13,17H2,1-4H3,(H,29,32)
• InChIKey: IKDRNRKGHROOJR-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	6.23
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-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (CID 27372713) is 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3c(C)cc(C)cc3C)nccn2n1.

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

The InChIKey is IKDRNRKGHROOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-5-6-13-33-24-10-8-7-9-21(24)22-16-23-27(28-11-12-31(23)30-22)34-17-25(32)29-26-19(3)14-18(2)15-20(26)4/h7-12,14-16H,5-6,13,17H2,1-4H3,(H,29,32).

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

2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 474.63 g/mol, XLogP of 6.23, 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-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 27372713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).