4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole

C11H15BBrF3N2O2 — CID 138039627

IUPAC4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole
SMILESCn1nc(B2OC(C)(C)C(C)(C)O2)c(Br)c1C(F)(F)F
InChIInChI=1S/C11H15BBrF3N2O2/c1-9(2)10(3,4)20-12(19-9)8-6(13)7(11(14,15)16)18(5)17-8/h1-5H3
InChIKeyXVLKUQRAYQSNKX-UHFFFAOYSA-N
MW354.96 g/mol
LogP2.50
Rot. Bonds1

About 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole

4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole (PubChem CID 138039627) has the molecular formula C11H15BBrF3N2O2 and a molecular weight of 354.96 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole
PubChem CID138039627
Molecular FormulaC11H15BBrF3N2O2
Molecular Weight354.96 g/mol
Exact Mass354.04
IUPAC Name4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole
SMILESCn1nc(B2OC(C)(C)C(C)(C)O2)c(Br)c1C(F)(F)F
InChIInChI=1S/C11H15BBrF3N2O2/c1-9(2)10(3,4)20-12(19-9)8-6(13)7(11(14,15)16)18(5)17-8/h1-5H3
InChIKeyXVLKUQRAYQSNKX-UHFFFAOYSA-N
XLogP2.50
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.96
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole 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 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole (CID 138039627) is 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole is Cn1nc(B2OC(C)(C)C(C)(C)O2)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole?
The InChIKey is XVLKUQRAYQSNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BBrF3N2O2/c1-9(2)10(3,4)20-12(19-9)8-6(13)7(11(14,15)16)18(5)17-8/h1-5H3.
What are the key properties of 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole?
4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole has a molecular weight of 354.96 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 138039627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).