ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C25H33FN4O3Si — CID 77197107

About ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 77197107) has the molecular formula C25H33FN4O3Si and a molecular weight of 484.65 g/mol. Its IUPAC name is ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 77197107
• Molecular Formula: C25H33FN4O3Si
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.23
• IUPAC Name: ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N3CC(O[Si](C)(C)C(C)(C)C)CC3c3cccc(F)c3)nc12
• InChI: InChI=1S/C25H33FN4O3Si/c1-7-32-24(31)20-15-27-30-12-11-22(28-23(20)30)29-16-19(33-34(5,6)25(2,3)4)14-21(29)17-9-8-10-18(26)13-17/h8-13,15,19,21H,7,14,16H2,1-6H3
• InChIKey: CUMGOAAKNRJKNA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 77197107) is ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CC(O[Si](C)(C)C(C)(C)C)CC3c3cccc(F)c3)nc12.

What is the InChIKey of ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is CUMGOAAKNRJKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3Si/c1-7-32-24(31)20-15-27-30-12-11-22(28-23(20)30)29-16-19(33-34(5,6)25(2,3)4)14-21(29)17-9-8-10-18(26)13-17/h8-13,15,19,21H,7,14,16H2,1-6H3.

What are the key properties of ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 484.65 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 77197107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).