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

C14H17BF3N3O2 — CID 171537074

IUPAC1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCn1nc(C(F)(F)F)c2cc(B3OC(C)(C)C(C)(C)O3)cnc21
InChIInChI=1S/C14H17BF3N3O2/c1-12(2)13(3,4)23-15(22-12)8-6-9-10(14(16,17)18)20-21(5)11(9)19-7-8/h6-7H,1-5H3
InChIKeyNXNQEEBIBDKYMU-UHFFFAOYSA-N
MW327.12 g/mol
LogP2.29
Rot. Bonds1

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

1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine (PubChem CID 171537074) has the molecular formula C14H17BF3N3O2 and a molecular weight of 327.12 g/mol. Its IUPAC name is 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine
PubChem CID171537074
Molecular FormulaC14H17BF3N3O2
Molecular Weight327.12 g/mol
Exact Mass327.14
IUPAC Name1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCn1nc(C(F)(F)F)c2cc(B3OC(C)(C)C(C)(C)O3)cnc21
InChIInChI=1S/C14H17BF3N3O2/c1-12(2)13(3,4)23-15(22-12)8-6-9-10(14(16,17)18)20-21(5)11(9)19-7-8/h6-7H,1-5H3
InChIKeyNXNQEEBIBDKYMU-UHFFFAOYSA-N
XLogP2.29
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine (CID 171537074) is 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine is Cn1nc(C(F)(F)F)c2cc(B3OC(C)(C)C(C)(C)O3)cnc21.
What is the InChIKey of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The InChIKey is NXNQEEBIBDKYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BF3N3O2/c1-12(2)13(3,4)23-15(22-12)8-6-9-10(14(16,17)18)20-21(5)11(9)19-7-8/h6-7H,1-5H3.
What are the key properties of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine has a molecular weight of 327.12 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 171537074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).