2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine

C16H19BF3N3O2 — CID 140792758

IUPAC2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cnn(Cc3cccc(C(F)(F)F)n3)c2)OC1(C)C
InChIInChI=1S/C16H19BF3N3O2/c1-14(2)15(3,4)25-17(24-14)11-8-21-23(9-11)10-12-6-5-7-13(22-12)16(18,19)20/h5-9H,10H2,1-4H3
InChIKeyXTLQASWLPRBWQO-UHFFFAOYSA-N
MW353.15 g/mol
LogP2.64
Rot. Bonds3

About 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine

2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine (PubChem CID 140792758) has the molecular formula C16H19BF3N3O2 and a molecular weight of 353.15 g/mol. Its IUPAC name is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine
PubChem CID140792758
Molecular FormulaC16H19BF3N3O2
Molecular Weight353.15 g/mol
Exact Mass353.15
IUPAC Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cnn(Cc3cccc(C(F)(F)F)n3)c2)OC1(C)C
InChIInChI=1S/C16H19BF3N3O2/c1-14(2)15(3,4)25-17(24-14)11-8-21-23(9-11)10-12-6-5-7-13(22-12)16(18,19)20/h5-9H,10H2,1-4H3
InChIKeyXTLQASWLPRBWQO-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'}

Analyze 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine (CID 140792758) is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine is CC1(C)OB(c2cnn(Cc3cccc(C(F)(F)F)n3)c2)OC1(C)C.
What is the InChIKey of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine?
The InChIKey is XTLQASWLPRBWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF3N3O2/c1-14(2)15(3,4)25-17(24-14)11-8-21-23(9-11)10-12-6-5-7-13(22-12)16(18,19)20/h5-9H,10H2,1-4H3.
What are the key properties of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine?
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(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 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 140792758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).