[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid

C12H14BFN2O3 — CID 103003887

IUPAC[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid
SMILESCn1nccc1CCOc1ccc(F)cc1B(O)O
InChIInChI=1S/C12H14BFN2O3/c1-16-10(4-6-15-16)5-7-19-12-3-2-9(14)8-11(12)13(17)18/h2-4,6,8,17-18H,5,7H2,1H3
InChIKeyVNRZDJRGQCLVOP-UHFFFAOYSA-N
MW264.06 g/mol
LogP-0.14
Rot. Bonds5

About [5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid

[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid (PubChem CID 103003887) has the molecular formula C12H14BFN2O3 and a molecular weight of 264.06 g/mol. Its IUPAC name is [5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid
PubChem CID103003887
Molecular FormulaC12H14BFN2O3
Molecular Weight264.06 g/mol
Exact Mass264.11
IUPAC Name[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid
SMILESCn1nccc1CCOc1ccc(F)cc1B(O)O
InChIInChI=1S/C12H14BFN2O3/c1-16-10(4-6-15-16)5-7-19-12-3-2-9(14)8-11(12)13(17)18/h2-4,6,8,17-18H,5,7H2,1H3
InChIKeyVNRZDJRGQCLVOP-UHFFFAOYSA-N
XLogP-0.14
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 107700474
[2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid
CID 103003921
(1R)-1-[4-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 102999823
(1S)-1-[3-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanol
CID 103003611
[5-fluoro-2-[2-(4-methoxyphenyl)ethoxy]phenyl]boronic acid
CID 65445261
1-[5-methyl-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanone
CID 103002738
2-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 102999319
(E)-3-[3-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 107692350
5-[2-(2,5-dichlorophenoxy)ethyl]-1-methylpyrazole
CID 103016138
[5-fluoro-2-(4-methoxybutoxy)phenyl]boronic acid
CID 104648202
5-[2-(2,5-dimethylphenoxy)ethyl]-1-methylpyrazole
CID 103016135
potassium trifluoro-[5-methyl-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boranuide
CID 103003907

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid (CID 103003887) is [5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid is Cn1nccc1CCOc1ccc(F)cc1B(O)O.
What is the InChIKey of [5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid?
The InChIKey is VNRZDJRGQCLVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BFN2O3/c1-16-10(4-6-15-16)5-7-19-12-3-2-9(14)8-11(12)13(17)18/h2-4,6,8,17-18H,5,7H2,1H3.
What are the key properties of [5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid?
[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid has a molecular weight of 264.06 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 103003887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).