dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate

C43H61N5O5 — CID 18336441

About dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate

dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate (PubChem CID 18336441) has the molecular formula C43H61N5O5 and a molecular weight of 727.99 g/mol. Its IUPAC name is dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate
• PubChem CID: 18336441
• Molecular Formula: C43H61N5O5
• Molecular Weight: 727.99 g/mol
• Exact Mass: 727.47
• IUPAC Name: dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate
• SMILES: CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(Cc2ccc(C)c(C(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)c1
• InChI: InChI=1S/C43H61N5O5/c1-8-10-12-14-16-18-24-52-41(50)33-22-23-35(42(51)53-25-19-17-15-13-11-9-2)34(28-33)26-32-21-20-30(3)36(27-32)40(49)44-31(4)39-46-45-38-29-37(43(5,6)7)47-48(38)39/h20-23,27-29,31,47H,8-19,24-26H2,1-7H3,(H,44,49)
• InChIKey: IXTLLFPWTOXZAE-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.99
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate?

The IUPAC name of dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate (CID 18336441) is dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate.

What is the SMILES notation for dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate?

The canonical SMILES for dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate is CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(Cc2ccc(C)c(C(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)c1.

What is the InChIKey of dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate?

The InChIKey is IXTLLFPWTOXZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N5O5/c1-8-10-12-14-16-18-24-52-41(50)33-22-23-35(42(51)53-25-19-17-15-13-11-9-2)34(28-33)26-32-21-20-30(3)36(27-32)40(49)44-31(4)39-46-45-38-29-37(43(5,6)7)47-48(38)39/h20-23,27-29,31,47H,8-19,24-26H2,1-7H3,(H,44,49).

What are the key properties of dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate?

dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate has a molecular weight of 727.99 g/mol, XLogP of 9.78, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dioctyl 2-[[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-methylphenyl]methyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 18336441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).