5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine

C13H15BF3N3O2 — CID 67960009

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine
SMILESCC1(C)OB(c2cnc3n[nH]c(C(F)(F)F)c3c2)OC1(C)C
InChIInChI=1S/C13H15BF3N3O2/c1-11(2)12(3,4)22-14(21-11)7-5-8-9(13(15,16)17)19-20-10(8)18-6-7/h5-6H,1-4H3,(H,18,19,20)
InChIKeyBQMMFVPLFVDSOK-UHFFFAOYSA-N
MW313.09 g/mol
LogP2.28
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 67960009) has the molecular formula C13H15BF3N3O2 and a molecular weight of 313.09 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID67960009
Molecular FormulaC13H15BF3N3O2
Molecular Weight313.09 g/mol
Exact Mass313.12
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine
SMILESCC1(C)OB(c2cnc3n[nH]c(C(F)(F)F)c3c2)OC1(C)C
InChIInChI=1S/C13H15BF3N3O2/c1-11(2)12(3,4)22-14(21-11)7-5-8-9(13(15,16)17)19-20-10(8)18-6-7/h5-6H,1-4H3,(H,18,19,20)
InChIKeyBQMMFVPLFVDSOK-UHFFFAOYSA-N
XLogP2.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine (CID 67960009) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine is CC1(C)OB(c2cnc3n[nH]c(C(F)(F)F)c3c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is BQMMFVPLFVDSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF3N3O2/c1-11(2)12(3,4)22-14(21-11)7-5-8-9(13(15,16)17)19-20-10(8)18-6-7/h5-6H,1-4H3,(H,18,19,20).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 313.09 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 67960009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).