tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate

C12H12F3N3O2 — CID 118987115

IUPACtert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2ncc(C(F)(F)F)cc21
InChIInChI=1S/C12H12F3N3O2/c1-11(2,3)20-10(19)18-9-4-7(12(13,14)15)5-16-8(9)6-17-18/h4-6H,1-3H3
InChIKeyJMWBPKVEJLGNFL-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.23
Rot. Bonds

About tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 118987115) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID118987115
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Nametert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2ncc(C(F)(F)F)cc21
InChIInChI=1S/C12H12F3N3O2/c1-11(2,3)20-10(19)18-9-4-7(12(13,14)15)5-16-8(9)6-17-18/h4-6H,1-3H3
InChIKeyJMWBPKVEJLGNFL-UHFFFAOYSA-N
XLogP3.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate (CID 118987115) is tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ncc2ncc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is JMWBPKVEJLGNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-11(2,3)20-10(19)18-9-4-7(12(13,14)15)5-16-8(9)6-17-18/h4-6H,1-3H3.
What are the key properties of tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 118987115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).