N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide

C30H46ClN5O2 — CID 20731331

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide (PubChem CID 20731331) has the molecular formula C30H46ClN5O2 and a molecular weight of 544.18 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide
• PubChem CID: 20731331
• Molecular Formula: C30H46ClN5O2
• Molecular Weight: 544.18 g/mol
• Exact Mass: 543.33
• IUPAC Name: N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide
• SMILES: CCCCCCCCc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C30H46ClN5O2/c1-9-10-11-12-13-14-17-21-18-15-16-19-22(21)38-20-23(37)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-36(26)27/h15-16,18-19,35H,9-14,17,20H2,1-8H3,(H,32,37)
• InChIKey: RSBZQDNKYUBQOZ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.18
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide?

The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide (CID 20731331) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide.

What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide?

The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide is CCCCCCCCc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.

What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide?

The InChIKey is RSBZQDNKYUBQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46ClN5O2/c1-9-10-11-12-13-14-17-21-18-15-16-19-22(21)38-20-23(37)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-36(26)27/h15-16,18-19,35H,9-14,17,20H2,1-8H3,(H,32,37).

What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide?

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide has a molecular weight of 544.18 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-octylphenoxy)acetamide is sourced from PubChem (CID 20731331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).