[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

C9H12BF3N2O3 — CID 53216481

IUPAC[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESOB(O)c1cc(C(F)(F)F)nn1C1CCCCO1
InChIInChI=1S/C9H12BF3N2O3/c11-9(12,13)6-5-7(10(16)17)15(14-6)8-3-1-2-4-18-8/h5,8,16-17H,1-4H2
InChIKeyIIRVABFYRULQMI-UHFFFAOYSA-N
MW264.01 g/mol
LogP0.28
Rot. Bonds2

About [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (PubChem CID 53216481) has the molecular formula C9H12BF3N2O3 and a molecular weight of 264.01 g/mol. Its IUPAC name is [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
PubChem CID53216481
Molecular FormulaC9H12BF3N2O3
Molecular Weight264.01 g/mol
Exact Mass264.09
IUPAC Name[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESOB(O)c1cc(C(F)(F)F)nn1C1CCCCO1
InChIInChI=1S/C9H12BF3N2O3/c11-9(12,13)6-5-7(10(16)17)15(14-6)8-3-1-2-4-18-8/h5,8,16-17H,1-4H2
InChIKeyIIRVABFYRULQMI-UHFFFAOYSA-N
XLogP0.28
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.01
LogP ≤ 50.28
H-Bond Donors ≤ 52
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 [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The IUPAC name of [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (CID 53216481) is [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The canonical SMILES for [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is OB(O)c1cc(C(F)(F)F)nn1C1CCCCO1.
What is the InChIKey of [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The InChIKey is IIRVABFYRULQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BF3N2O3/c11-9(12,13)6-5-7(10(16)17)15(14-6)8-3-1-2-4-18-8/h5,8,16-17H,1-4H2.
What are the key properties of [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid has a molecular weight of 264.01 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 53216481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).