[4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid

C12H12BF3N2O3 — CID 65327445

IUPAC[4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(Cn2cc(C(F)(F)F)cn2)c1
InChIInChI=1S/C12H12BF3N2O3/c1-21-10-2-3-11(13(19)20)8(4-10)6-18-7-9(5-17-18)12(14,15)16/h2-5,7,19-20H,6H2,1H3
InChIKeyYRKFWNPLIRJQDC-UHFFFAOYSA-N
MW300.05 g/mol
LogP0.64
Rot. Bonds4

About [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid

[4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid (PubChem CID 65327445) has the molecular formula C12H12BF3N2O3 and a molecular weight of 300.05 g/mol. Its IUPAC name is [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid
PubChem CID65327445
Molecular FormulaC12H12BF3N2O3
Molecular Weight300.05 g/mol
Exact Mass300.09
IUPAC Name[4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(Cn2cc(C(F)(F)F)cn2)c1
InChIInChI=1S/C12H12BF3N2O3/c1-21-10-2-3-11(13(19)20)8(4-10)6-18-7-9(5-17-18)12(14,15)16/h2-5,7,19-20H,6H2,1H3
InChIKeyYRKFWNPLIRJQDC-UHFFFAOYSA-N
XLogP0.64
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.05
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]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 [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid (CID 65327445) is [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid is COc1ccc(B(O)O)c(Cn2cc(C(F)(F)F)cn2)c1.
What is the InChIKey of [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid?
The InChIKey is YRKFWNPLIRJQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BF3N2O3/c1-21-10-2-3-11(13(19)20)8(4-10)6-18-7-9(5-17-18)12(14,15)16/h2-5,7,19-20H,6H2,1H3.
What are the key properties of [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid?
[4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid has a molecular weight of 300.05 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 65327445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).