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

C13H11ClF3N3O3 — CID 169206689

IUPACethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2c1c(C(F)(F)F)nn2C1COC1
InChIInChI=1S/C13H11ClF3N3O3/c1-2-23-12(21)7-3-8(14)18-11-9(7)10(13(15,16)17)19-20(11)6-4-22-5-6/h3,6H,2,4-5H2,1H3
InChIKeyZUGBSYGGOMOJHH-UHFFFAOYSA-N
MW349.70 g/mol
LogP2.85
Rot. Bonds3

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

ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 169206689) has the molecular formula C13H11ClF3N3O3 and a molecular weight of 349.70 g/mol. Its IUPAC name is ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID169206689
Molecular FormulaC13H11ClF3N3O3
Molecular Weight349.70 g/mol
Exact Mass349.04
IUPAC Nameethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2c1c(C(F)(F)F)nn2C1COC1
InChIInChI=1S/C13H11ClF3N3O3/c1-2-23-12(21)7-3-8(14)18-11-9(7)10(13(15,16)17)19-20(11)6-4-22-5-6/h3,6H,2,4-5H2,1H3
InChIKeyZUGBSYGGOMOJHH-UHFFFAOYSA-N
XLogP2.85
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 169206689) is ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(Cl)nc2c1c(C(F)(F)F)nn2C1COC1.
What is the InChIKey of ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is ZUGBSYGGOMOJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3/c1-2-23-12(21)7-3-8(14)18-11-9(7)10(13(15,16)17)19-20(11)6-4-22-5-6/h3,6H,2,4-5H2,1H3.
What are the key properties of ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 349.70 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 169206689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).