[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid

C5H6BF3N2O2 — CID 67451803

IUPAC[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid
SMILESOB(O)c1ccnn1CC(F)(F)F
InChIInChI=1S/C5H6BF3N2O2/c7-5(8,9)3-11-4(6(12)13)1-2-10-11/h1-2,12-13H,3H2
InChIKeyGIGNOBLKZPXZQS-UHFFFAOYSA-N
MW193.92 g/mol
LogP-0.87
Rot. Bonds2

About [2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid

[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid (PubChem CID 67451803) has the molecular formula C5H6BF3N2O2 and a molecular weight of 193.92 g/mol. Its IUPAC name is [2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid.

Molecular Properties

Compound Name[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid
PubChem CID67451803
Molecular FormulaC5H6BF3N2O2
Molecular Weight193.92 g/mol
Exact Mass194.05
IUPAC Name[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid
SMILESOB(O)c1ccnn1CC(F)(F)F
InChIInChI=1S/C5H6BF3N2O2/c7-5(8,9)3-11-4(6(12)13)1-2-10-11/h1-2,12-13H,3H2
InChIKeyGIGNOBLKZPXZQS-UHFFFAOYSA-N
XLogP-0.87
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.92
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid?
The IUPAC name of [2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid (CID 67451803) is [2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid.
What is the SMILES notation for [2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid?
The canonical SMILES for [2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid is OB(O)c1ccnn1CC(F)(F)F.
What is the InChIKey of [2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid?
The InChIKey is GIGNOBLKZPXZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BF3N2O2/c7-5(8,9)3-11-4(6(12)13)1-2-10-11/h1-2,12-13H,3H2.
What are the key properties of [2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid?
[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid has a molecular weight of 193.92 g/mol, XLogP of -0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,2-trifluoroethyl)pyrazol-3-yl]boronic acid is sourced from PubChem (CID 67451803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).