tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate

C12H11BrF3N3O2 — CID 163361237

IUPACtert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Br)c2nc(C(F)(F)F)ccc21
InChIInChI=1S/C12H11BrF3N3O2/c1-11(2,3)21-10(20)19-6-4-5-7(12(14,15)16)17-8(6)9(13)18-19/h4-5H,1-3H3
InChIKeyPXBCVWRRUCDWEV-UHFFFAOYSA-N
MW366.14 g/mol
LogP4.00
Rot. Bonds

About tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate

tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate (PubChem CID 163361237) has the molecular formula C12H11BrF3N3O2 and a molecular weight of 366.14 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate
PubChem CID163361237
Molecular FormulaC12H11BrF3N3O2
Molecular Weight366.14 g/mol
Exact Mass365.00
IUPAC Nametert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Br)c2nc(C(F)(F)F)ccc21
InChIInChI=1S/C12H11BrF3N3O2/c1-11(2,3)21-10(20)19-6-4-5-7(12(14,15)16)17-8(6)9(13)18-19/h4-5H,1-3H3
InChIKeyPXBCVWRRUCDWEV-UHFFFAOYSA-N
XLogP4.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate (CID 163361237) is tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1nc(Br)c2nc(C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate?
The InChIKey is PXBCVWRRUCDWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O2/c1-11(2,3)21-10(20)19-6-4-5-7(12(14,15)16)17-8(6)9(13)18-19/h4-5H,1-3H3.
What are the key properties of tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate?
tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate has a molecular weight of 366.14 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 163361237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).