[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

C9H12BF3N2O4 — CID 57415750

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1nc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C9H12BF3N2O4/c1-8(2,3)19-7(16)15-6(10(17)18)4-5(14-15)9(11,12)13/h4,17-18H,1-3H3
InChIKeyBOZJABNIBRHQGY-UHFFFAOYSA-N
MW280.01 g/mol
LogP0.36
Rot. Bonds1

About [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (PubChem CID 57415750) has the molecular formula C9H12BF3N2O4 and a molecular weight of 280.01 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
PubChem CID57415750
Molecular FormulaC9H12BF3N2O4
Molecular Weight280.01 g/mol
Exact Mass280.08
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1nc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C9H12BF3N2O4/c1-8(2,3)19-7(16)15-6(10(17)18)4-5(14-15)9(11,12)13/h4,17-18H,1-3H3
InChIKeyBOZJABNIBRHQGY-UHFFFAOYSA-N
XLogP0.36
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.01
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-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-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (CID 57415750) is [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is CC(C)(C)OC(=O)n1nc(C(F)(F)F)cc1B(O)O.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The InChIKey is BOZJABNIBRHQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BF3N2O4/c1-8(2,3)19-7(16)15-6(10(17)18)4-5(14-15)9(11,12)13/h4,17-18H,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid has a molecular weight of 280.01 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 57415750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).