ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate

C16H21ClF3N3O3Si — CID 169206124

IUPACethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2c1c(C(F)(F)F)nn2COCC[Si](C)(C)C
InChIInChI=1S/C16H21ClF3N3O3Si/c1-5-26-15(24)10-8-11(17)21-14-12(10)13(16(18,19)20)22-23(14)9-25-6-7-27(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyBMYIDRUNCPYRMN-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.59
Rot. Bonds7

About ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 169206124) has the molecular formula C16H21ClF3N3O3Si and a molecular weight of 423.90 g/mol. Its IUPAC name is ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID169206124
Molecular FormulaC16H21ClF3N3O3Si
Molecular Weight423.90 g/mol
Exact Mass423.10
IUPAC Nameethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2c1c(C(F)(F)F)nn2COCC[Si](C)(C)C
InChIInChI=1S/C16H21ClF3N3O3Si/c1-5-26-15(24)10-8-11(17)21-14-12(10)13(16(18,19)20)22-23(14)9-25-6-7-27(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyBMYIDRUNCPYRMN-UHFFFAOYSA-N
XLogP4.59
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 169206124) is ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(Cl)nc2c1c(C(F)(F)F)nn2COCC[Si](C)(C)C.
What is the InChIKey of ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is BMYIDRUNCPYRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3O3Si/c1-5-26-15(24)10-8-11(17)21-14-12(10)13(16(18,19)20)22-23(14)9-25-6-7-27(2,3)4/h8H,5-7,9H2,1-4H3.
What are the key properties of ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 423.90 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 169206124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).