[2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid

C12H14BFN2O2 — CID 54970732

IUPAC[2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid
SMILESCc1cc(C)n(Cc2ccc(F)cc2B(O)O)n1
InChIInChI=1S/C12H14BFN2O2/c1-8-5-9(2)16(15-8)7-10-3-4-11(14)6-12(10)13(17)18/h3-6,17-18H,7H2,1-2H3
InChIKeyKNEKUYLZDYSQRP-UHFFFAOYSA-N
MW248.07 g/mol
LogP0.37
Rot. Bonds3

About [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid

[2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid (PubChem CID 54970732) has the molecular formula C12H14BFN2O2 and a molecular weight of 248.07 g/mol. Its IUPAC name is [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid
PubChem CID54970732
Molecular FormulaC12H14BFN2O2
Molecular Weight248.07 g/mol
Exact Mass248.11
IUPAC Name[2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid
SMILESCc1cc(C)n(Cc2ccc(F)cc2B(O)O)n1
InChIInChI=1S/C12H14BFN2O2/c1-8-5-9(2)16(15-8)7-10-3-4-11(14)6-12(10)13(17)18/h3-6,17-18H,7H2,1-2H3
InChIKeyKNEKUYLZDYSQRP-UHFFFAOYSA-N
XLogP0.37
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]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

Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-3,5-dimethylpyrazole
CID 102620265
[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 54971022
[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471
1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 90351323
2-[(4-fluoro-2-methylphenyl)methyl]-5-methylpyrazol-3-amine
CID 62136321
[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid
CID 54970474
[5-fluoro-2-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
CID 55153686
3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 104651144
[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970709
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 63810139
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804287
[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 62091617

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid (CID 54970732) is [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid is Cc1cc(C)n(Cc2ccc(F)cc2B(O)O)n1.
What is the InChIKey of [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid?
The InChIKey is KNEKUYLZDYSQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BFN2O2/c1-8-5-9(2)16(15-8)7-10-3-4-11(14)6-12(10)13(17)18/h3-6,17-18H,7H2,1-2H3.
What are the key properties of [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid?
[2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid has a molecular weight of 248.07 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 54970732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).