tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate

C21H33BrN6O4Si — CID 168945447

About tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate

tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate (PubChem CID 168945447) has the molecular formula C21H33BrN6O4Si and a molecular weight of 541.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate
• PubChem CID: 168945447
• Molecular Formula: C21H33BrN6O4Si
• Molecular Weight: 541.52 g/mol
• Exact Mass: 540.15
• IUPAC Name: tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate
• SMILES: CC(C)(C)OC(=O)COCCn1ccc(Nc2c(C#N)c(Br)nn2COCC[Si](C)(C)C)n1
• InChI: InChI=1S/C21H33BrN6O4Si/c1-21(2,3)32-18(29)14-30-10-9-27-8-7-17(25-27)24-20-16(13-23)19(22)26-28(20)15-31-11-12-33(4,5)6/h7-8H,9-12,14-15H2,1-6H3,(H,24,25)
• InChIKey: NHHCEIYKBHYIJG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 116.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate (CID 168945447) is tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate is CC(C)(C)OC(=O)COCCn1ccc(Nc2c(C#N)c(Br)nn2COCC[Si](C)(C)C)n1.

What is the InChIKey of tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate?

The InChIKey is NHHCEIYKBHYIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN6O4Si/c1-21(2,3)32-18(29)14-30-10-9-27-8-7-17(25-27)24-20-16(13-23)19(22)26-28(20)15-31-11-12-33(4,5)6/h7-8H,9-12,14-15H2,1-6H3,(H,24,25).

What are the key properties of tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate?

tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate has a molecular weight of 541.52 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate is sourced from PubChem (CID 168945447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).