[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid

C13H16BFN2O3 — CID 114674718

IUPAC[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
SMILESCC(C)n1ccc(COc2cc(B(O)O)ccc2F)n1
InChIInChI=1S/C13H16BFN2O3/c1-9(2)17-6-5-11(16-17)8-20-13-7-10(14(18)19)3-4-12(13)15/h3-7,9,18-19H,8H2,1-2H3
InChIKeyWBTOCMMORBGJDE-UHFFFAOYSA-N
MW278.09 g/mol
LogP0.86
Rot. Bonds5

About [4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid

[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid (PubChem CID 114674718) has the molecular formula C13H16BFN2O3 and a molecular weight of 278.09 g/mol. Its IUPAC name is [4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
PubChem CID114674718
Molecular FormulaC13H16BFN2O3
Molecular Weight278.09 g/mol
Exact Mass278.12
IUPAC Name[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
SMILESCC(C)n1ccc(COc2cc(B(O)O)ccc2F)n1
InChIInChI=1S/C13H16BFN2O3/c1-9(2)17-6-5-11(16-17)8-20-13-7-10(14(18)19)3-4-12(13)15/h3-7,9,18-19H,8H2,1-2H3
InChIKeyWBTOCMMORBGJDE-UHFFFAOYSA-N
XLogP0.86
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 50.86
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

[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674723
3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 78967539
3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 81496305
3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
CID 107698895
2-[5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 107700400
(1R)-1-[2-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 107720241
1-[4-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64773584
(4-fluoro-3-prop-2-enoxyphenyl)boronic acid
CID 114674576
[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 82870264
[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
CID 81313801
[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
CID 114674618
(1S)-1-[4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 79000441

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The IUPAC name of [4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid (CID 114674718) is [4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The canonical SMILES for [4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid is CC(C)n1ccc(COc2cc(B(O)O)ccc2F)n1.
What is the InChIKey of [4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The InChIKey is WBTOCMMORBGJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFN2O3/c1-9(2)17-6-5-11(16-17)8-20-13-7-10(14(18)19)3-4-12(13)15/h3-7,9,18-19H,8H2,1-2H3.
What are the key properties of [4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid?
[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid has a molecular weight of 278.09 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 114674718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).