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

C22H31ClN6O2 — CID 15539169

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

2-(2-aminophenoxy)-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]acetamide (PubChem CID 15539169) has the molecular formula C22H31ClN6O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-(2-aminophenoxy)-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-aminophenoxy)-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]acetamide
• PubChem CID: 15539169
• Molecular Formula: C22H31ClN6O2
• Molecular Weight: 446.98 g/mol
• Exact Mass: 446.22
• IUPAC Name: 2-(2-aminophenoxy)-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]acetamide
• SMILES: CC(C)(C)c1[nH]n2c(C(C)(C)C(C)(C)NC(=O)COc3ccccc3N)nnc2c1Cl
• InChI: InChI=1S/C22H31ClN6O2/c1-20(2,3)17-16(23)18-26-27-19(29(18)28-17)21(4,5)22(6,7)25-15(30)12-31-14-11-9-8-10-13(14)24/h8-11,28H,12,24H2,1-7H3,(H,25,30)
• InChIKey: JHZIVZPYEYHGSA-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 110.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.98
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-aminophenoxy)-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]acetamide (CID 15539169) is 2-(2-aminophenoxy)-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]acetamide.

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

The canonical SMILES for 2-(2-aminophenoxy)-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]acetamide is CC(C)(C)c1[nH]n2c(C(C)(C)C(C)(C)NC(=O)COc3ccccc3N)nnc2c1Cl.

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

The InChIKey is JHZIVZPYEYHGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O2/c1-20(2,3)17-16(23)18-26-27-19(29(18)28-17)21(4,5)22(6,7)25-15(30)12-31-14-11-9-8-10-13(14)24/h8-11,28H,12,24H2,1-7H3,(H,25,30).

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

2-(2-aminophenoxy)-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]acetamide has a molecular weight of 446.98 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminophenoxy)-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]acetamide is sourced from PubChem (CID 15539169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).