ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

C28H34ClN3O4Si — CID 171523706

About ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 171523706) has the molecular formula C28H34ClN3O4Si and a molecular weight of 540.14 g/mol. Its IUPAC name is ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 171523706
• Molecular Formula: C28H34ClN3O4Si
• Molecular Weight: 540.14 g/mol
• Exact Mass: 539.20
• IUPAC Name: ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CCN(c1cccc(CO[Si](C)(C)C(C)(C)C)c1)C2=O
• InChI: InChI=1S/C28H34ClN3O4Si/c1-7-35-27(34)24-23-14-15-31(26(33)25(23)32(30-24)22-13-9-11-20(29)17-22)21-12-8-10-19(16-21)18-36-37(5,6)28(2,3)4/h8-13,16-17H,7,14-15,18H2,1-6H3
• InChIKey: FLULVSBZWWIASZ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.14
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 171523706) is ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CCN(c1cccc(CO[Si](C)(C)C(C)(C)C)c1)C2=O.

What is the InChIKey of ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The InChIKey is FLULVSBZWWIASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4Si/c1-7-35-27(34)24-23-14-15-31(26(33)25(23)32(30-24)22-13-9-11-20(29)17-22)21-12-8-10-19(16-21)18-36-37(5,6)28(2,3)4/h8-13,16-17H,7,14-15,18H2,1-6H3.

What are the key properties of ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 540.14 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 171523706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).