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

C16H19BF3N3O2 — CID 166155847

IUPAC5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cnn(Cc3ccc(C(F)(F)F)nc3)c2)OC1(C)C
InChIInChI=1S/C16H19BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12-8-22-23(10-12)9-11-5-6-13(21-7-11)16(18,19)20/h5-8,10H,9H2,1-4H3
InChIKeyNUEJRUGBWTYSAM-UHFFFAOYSA-N
MW353.15 g/mol
LogP2.64
Rot. Bonds3

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

5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine (PubChem CID 166155847) has the molecular formula C16H19BF3N3O2 and a molecular weight of 353.15 g/mol. Its IUPAC name is 5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
PubChem CID166155847
Molecular FormulaC16H19BF3N3O2
Molecular Weight353.15 g/mol
Exact Mass353.15
IUPAC Name5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cnn(Cc3ccc(C(F)(F)F)nc3)c2)OC1(C)C
InChIInChI=1S/C16H19BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12-8-22-23(10-12)9-11-5-6-13(21-7-11)16(18,19)20/h5-8,10H,9H2,1-4H3
InChIKeyNUEJRUGBWTYSAM-UHFFFAOYSA-N
XLogP2.64
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 52.64
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 5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine (CID 166155847) is 5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine is CC1(C)OB(c2cnn(Cc3ccc(C(F)(F)F)nc3)c2)OC1(C)C.
What is the InChIKey of 5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine?
The InChIKey is NUEJRUGBWTYSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12-8-22-23(10-12)9-11-5-6-13(21-7-11)16(18,19)20/h5-8,10H,9H2,1-4H3.
What are the key properties of 5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine?
5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine has a molecular weight of 353.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 166155847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).