[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid

C5H6BF3N2O2 — CID 53405559

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid
SMILESCn1cc(B(O)O)c(C(F)(F)F)n1
InChIInChI=1S/C5H6BF3N2O2/c1-11-2-3(6(12)13)4(10-11)5(7,8)9/h2,12-13H,1H3
InChIKeyCVTMJOHFLLGAIA-UHFFFAOYSA-N
MW193.92 g/mol
LogP-0.88
Rot. Bonds1

About [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid

[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid (PubChem CID 53405559) has the molecular formula C5H6BF3N2O2 and a molecular weight of 193.92 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid
PubChem CID53405559
Molecular FormulaC5H6BF3N2O2
Molecular Weight193.92 g/mol
Exact Mass194.05
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid
SMILESCn1cc(B(O)O)c(C(F)(F)F)n1
InChIInChI=1S/C5H6BF3N2O2/c1-11-2-3(6(12)13)4(10-11)5(7,8)9/h2,12-13H,1H3
InChIKeyCVTMJOHFLLGAIA-UHFFFAOYSA-N
XLogP-0.88
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.92
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid (CID 53405559) is [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid is Cn1cc(B(O)O)c(C(F)(F)F)n1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid?
The InChIKey is CVTMJOHFLLGAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BF3N2O2/c1-11-2-3(6(12)13)4(10-11)5(7,8)9/h2,12-13H,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid?
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid has a molecular weight of 193.92 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 53405559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).