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

C16H19BF3N3O2 — CID 159447941

IUPAC2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
SMILESCC1(C)OB(c2cn(Cc3ccccn3)nc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C16H19BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12-10-23(22-13(12)16(18,19)20)9-11-7-5-6-8-21-11/h5-8,10H,9H2,1-4H3
InChIKeyLSZNMLHJPSTVQB-UHFFFAOYSA-N
MW353.15 g/mol
LogP2.64
Rot. Bonds3

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

2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine (PubChem CID 159447941) 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)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
PubChem CID159447941
Molecular FormulaC16H19BF3N3O2
Molecular Weight353.15 g/mol
Exact Mass353.15
IUPAC Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
SMILESCC1(C)OB(c2cn(Cc3ccccn3)nc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C16H19BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12-10-23(22-13(12)16(18,19)20)9-11-7-5-6-8-21-11/h5-8,10H,9H2,1-4H3
InChIKeyLSZNMLHJPSTVQB-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 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
The IUPAC name of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine (CID 159447941) is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine is CC1(C)OB(c2cn(Cc3ccccn3)nc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
The InChIKey is LSZNMLHJPSTVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12-10-23(22-13(12)16(18,19)20)9-11-7-5-6-8-21-11/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]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)-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 159447941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).