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

C5H6BF3N2O3 — CID 142726713

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid
SMILESCn1nc(C(F)(F)F)cc1OB(O)O
InChIInChI=1S/C5H6BF3N2O3/c1-11-4(14-6(12)13)2-3(10-11)5(7,8)9/h2,12-13H,1H3
InChIKeyXBSQTEJIMBJRNS-UHFFFAOYSA-N
MW209.92 g/mol
LogP-0.21
Rot. Bonds2

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

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid (PubChem CID 142726713) has the molecular formula C5H6BF3N2O3 and a molecular weight of 209.92 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid
PubChem CID142726713
Molecular FormulaC5H6BF3N2O3
Molecular Weight209.92 g/mol
Exact Mass210.04
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid
SMILESCn1nc(C(F)(F)F)cc1OB(O)O
InChIInChI=1S/C5H6BF3N2O3/c1-11-4(14-6(12)13)2-3(10-11)5(7,8)9/h2,12-13H,1H3
InChIKeyXBSQTEJIMBJRNS-UHFFFAOYSA-N
XLogP-0.21
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.92
LogP ≤ 5-0.21
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-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid (CID 142726713) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid is Cn1nc(C(F)(F)F)cc1OB(O)O.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid?
The InChIKey is XBSQTEJIMBJRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BF3N2O3/c1-11-4(14-6(12)13)2-3(10-11)5(7,8)9/h2,12-13H,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid has a molecular weight of 209.92 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyboronic acid is sourced from PubChem (CID 142726713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).