[2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid

C12H14BFN2O3 — CID 103003921

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

About [2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid

[2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid (PubChem CID 103003921) has the molecular formula C12H14BFN2O3 and a molecular weight of 264.06 g/mol. Its IUPAC name is [2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid
PubChem CID103003921
Molecular FormulaC12H14BFN2O3
Molecular Weight264.06 g/mol
Exact Mass264.11
IUPAC Name[2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid
SMILESCn1nccc1CCOc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C12H14BFN2O3/c1-16-9(4-6-15-16)5-7-19-10-2-3-11(13(17)18)12(14)8-10/h2-4,6,8,17-18H,5,7H2,1H3
InChIKeyIRWZZORCGYKERR-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

[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid
CID 103003887
3-methyl-5-[2-(2-methylpyrazol-3-yl)ethoxy]phenol
CID 107680067
(2-fluoro-4-nonoxyphenyl)boronic acid
CID 23005431
4-[2-(2-methylpyrazol-3-yl)ethoxy]benzaldehyde
CID 103002817
[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid
CID 114525791
5-[2-(2,5-dichlorophenoxy)ethyl]-1-methylpyrazole
CID 103016138
4-methoxy-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 102999412
(1S)-1-[3-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanol
CID 103003611
4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]but-3-yn-1-ol
CID 103012792
N'-hydroxy-2-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanimidamide
CID 103003007
(1S)-1-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]propan-1-amine
CID 102999817
2-[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 107700474

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid (CID 103003921) is [2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid is Cn1nccc1CCOc1ccc(B(O)O)c(F)c1.
What is the InChIKey of [2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid?
The InChIKey is IRWZZORCGYKERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BFN2O3/c1-16-9(4-6-15-16)5-7-19-10-2-3-11(13(17)18)12(14)8-10/h2-4,6,8,17-18H,5,7H2,1H3.
What are the key properties of [2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid?
[2-fluoro-4-[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 [2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 103003921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).