tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate

C13H13F3IN3O3 — CID 169016650

IUPACtert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2cnc(OCC(F)(F)F)cc21
InChIInChI=1S/C13H13F3IN3O3/c1-12(2,3)23-11(21)20-8-4-9(22-6-13(14,15)16)18-5-7(8)10(17)19-20/h4-5H,6H2,1-3H3
InChIKeyBRUQXPMWRSLLEH-UHFFFAOYSA-N
MW443.16 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate

tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 169016650) has the molecular formula C13H13F3IN3O3 and a molecular weight of 443.16 g/mol. Its IUPAC name is tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate
PubChem CID169016650
Molecular FormulaC13H13F3IN3O3
Molecular Weight443.16 g/mol
Exact Mass443.00
IUPAC Nametert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2cnc(OCC(F)(F)F)cc21
InChIInChI=1S/C13H13F3IN3O3/c1-12(2,3)23-11(21)20-8-4-9(22-6-13(14,15)16)18-5-7(8)10(17)19-20/h4-5H,6H2,1-3H3
InChIKeyBRUQXPMWRSLLEH-UHFFFAOYSA-N
XLogP3.76
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.16
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate (CID 169016650) is tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1nc(I)c2cnc(OCC(F)(F)F)cc21.
What is the InChIKey of tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate?
The InChIKey is BRUQXPMWRSLLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3IN3O3/c1-12(2,3)23-11(21)20-8-4-9(22-6-13(14,15)16)18-5-7(8)10(17)19-20/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate?
tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 443.16 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 169016650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).