[5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid

C4H4BF3N2O3 — CID 55274585

IUPAC[5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid
SMILESOB(O)Oc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C4H4BF3N2O3/c6-4(7,8)3-2(1-9-10-3)13-5(11)12/h1,11-12H,(H,9,10)
InChIKeyKENHOHVAIXCEDB-UHFFFAOYSA-N
MW195.89 g/mol
LogP-0.22
Rot. Bonds2

About [5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid

[5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid (PubChem CID 55274585) has the molecular formula C4H4BF3N2O3 and a molecular weight of 195.89 g/mol. Its IUPAC name is [5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid.

Molecular Properties

Compound Name[5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid
PubChem CID55274585
Molecular FormulaC4H4BF3N2O3
Molecular Weight195.89 g/mol
Exact Mass196.03
IUPAC Name[5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid
SMILESOB(O)Oc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C4H4BF3N2O3/c6-4(7,8)3-2(1-9-10-3)13-5(11)12/h1,11-12H,(H,9,10)
InChIKeyKENHOHVAIXCEDB-UHFFFAOYSA-N
XLogP-0.22
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.89
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
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 [5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid?
The IUPAC name of [5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid (CID 55274585) is [5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid.
What is the SMILES notation for [5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid?
The canonical SMILES for [5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid is OB(O)Oc1cn[nH]c1C(F)(F)F.
What is the InChIKey of [5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid?
The InChIKey is KENHOHVAIXCEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BF3N2O3/c6-4(7,8)3-2(1-9-10-3)13-5(11)12/h1,11-12H,(H,9,10).
What are the key properties of [5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid?
[5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid has a molecular weight of 195.89 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-1H-pyrazol-4-yl]oxyboronic acid is sourced from PubChem (CID 55274585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).