[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid

C6H8BF3N2O3 — CID 142800933

IUPAC[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid
SMILESCCn1nc(C(F)(F)F)cc1OB(O)O
InChIInChI=1S/C6H8BF3N2O3/c1-2-12-5(15-7(13)14)3-4(11-12)6(8,9)10/h3,13-14H,2H2,1H3
InChIKeyLLACHQZKHBPBJS-UHFFFAOYSA-N
MW223.95 g/mol
LogP0.27
Rot. Bonds3

About [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid

[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid (PubChem CID 142800933) has the molecular formula C6H8BF3N2O3 and a molecular weight of 223.95 g/mol. Its IUPAC name is [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid
PubChem CID142800933
Molecular FormulaC6H8BF3N2O3
Molecular Weight223.95 g/mol
Exact Mass224.06
IUPAC Name[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid
SMILESCCn1nc(C(F)(F)F)cc1OB(O)O
InChIInChI=1S/C6H8BF3N2O3/c1-2-12-5(15-7(13)14)3-4(11-12)6(8,9)10/h3,13-14H,2H2,1H3
InChIKeyLLACHQZKHBPBJS-UHFFFAOYSA-N
XLogP0.27
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.95
LogP ≤ 50.27
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-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid?
The IUPAC name of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid (CID 142800933) is [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid.
What is the SMILES notation for [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid?
The canonical SMILES for [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid is CCn1nc(C(F)(F)F)cc1OB(O)O.
What is the InChIKey of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid?
The InChIKey is LLACHQZKHBPBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BF3N2O3/c1-2-12-5(15-7(13)14)3-4(11-12)6(8,9)10/h3,13-14H,2H2,1H3.
What are the key properties of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid?
[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid has a molecular weight of 223.95 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid is sourced from PubChem (CID 142800933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).