benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C35H41F2N3O4Si — CID 155727964

About benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155727964) has the molecular formula C35H41F2N3O4Si and a molecular weight of 633.81 g/mol. Its IUPAC name is benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 155727964
• Molecular Formula: C35H41F2N3O4Si
• Molecular Weight: 633.81 g/mol
• Exact Mass: 633.28
• IUPAC Name: benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: CC(C)(C)[Si](OCCC(O)CC(F)(F)c1n[nH]c2c1CN(C(=O)OCc1ccccc1)CC2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H41F2N3O4Si/c1-34(2,3)45(28-15-9-5-10-16-28,29-17-11-6-12-18-29)44-22-20-27(41)23-35(36,37)32-30-24-40(21-19-31(30)38-39-32)33(42)43-25-26-13-7-4-8-14-26/h4-18,27,41H,19-25H2,1-3H3,(H,38,39)
• InChIKey: VNCHHZSJGRISAS-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155727964) is benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)[Si](OCCC(O)CC(F)(F)c1n[nH]c2c1CN(C(=O)OCc1ccccc1)CC2)(c1ccccc1)c1ccccc1.

What is the InChIKey of benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is VNCHHZSJGRISAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N3O4Si/c1-34(2,3)45(28-15-9-5-10-16-28,29-17-11-6-12-18-29)44-22-20-27(41)23-35(36,37)32-30-24-40(21-19-31(30)38-39-32)33(42)43-25-26-13-7-4-8-14-26/h4-18,27,41H,19-25H2,1-3H3,(H,38,39).

What are the key properties of benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 633.81 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[5-[tert-butyl(diphenyl)silyl]oxy-1,1-difluoro-3-hydroxypentyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155727964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).