[1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C11H20BBrN2O3 — CID 90113573

IUPAC[1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cnn(CCBr)c1
InChIInChI=1S/C11H20BBrN2O3/c1-10(2,16)11(3,4)18-12(17)9-7-14-15(8-9)6-5-13/h7-8,16-17H,5-6H2,1-4H3
InChIKeyLTKOWYXCKDJSMJ-UHFFFAOYSA-N
MW319.01 g/mol
LogP0.53
Rot. Bonds6

About [1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 90113573) has the molecular formula C11H20BBrN2O3 and a molecular weight of 319.01 g/mol. Its IUPAC name is [1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID90113573
Molecular FormulaC11H20BBrN2O3
Molecular Weight319.01 g/mol
Exact Mass318.08
IUPAC Name[1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cnn(CCBr)c1
InChIInChI=1S/C11H20BBrN2O3/c1-10(2,16)11(3,4)18-12(17)9-7-14-15(8-9)6-5-13/h7-8,16-17H,5-6H2,1-4H3
InChIKeyLTKOWYXCKDJSMJ-UHFFFAOYSA-N
XLogP0.53
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.01
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 90113573) is [1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cnn(CCBr)c1.
What is the InChIKey of [1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is LTKOWYXCKDJSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BBrN2O3/c1-10(2,16)11(3,4)18-12(17)9-7-14-15(8-9)6-5-13/h7-8,16-17H,5-6H2,1-4H3.
What are the key properties of [1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 319.01 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromoethyl)pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 90113573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).