[5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid

C11H12BFN2O3 — CID 82870154

IUPAC[5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
SMILESCn1ccc(COc2ccc(F)cc2B(O)O)n1
InChIInChI=1S/C11H12BFN2O3/c1-15-5-4-9(14-15)7-18-11-3-2-8(13)6-10(11)12(16)17/h2-6,16-17H,7H2,1H3
InChIKeyQTRRLHXSCBWYHD-UHFFFAOYSA-N
MW250.04 g/mol
LogP-0.18
Rot. Bonds4

About [5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid

[5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid (PubChem CID 82870154) has the molecular formula C11H12BFN2O3 and a molecular weight of 250.04 g/mol. Its IUPAC name is [5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
PubChem CID82870154
Molecular FormulaC11H12BFN2O3
Molecular Weight250.04 g/mol
Exact Mass250.09
IUPAC Name[5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
SMILESCn1ccc(COc2ccc(F)cc2B(O)O)n1
InChIInChI=1S/C11H12BFN2O3/c1-15-5-4-9(14-15)7-18-11-3-2-8(13)6-10(11)12(16)17/h2-6,16-17H,7H2,1H3
InChIKeyQTRRLHXSCBWYHD-UHFFFAOYSA-N
XLogP-0.18
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 5-0.18
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-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 82870264
3-[(2-azido-4-fluorophenoxy)methyl]-1-methylpyrazole
CID 169326343
2-[5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]isoindole-1,3-dione
CID 168519285
3-[[4-fluoro-2-(furan-2-yl)phenoxy]methyl]-1-methylpyrazole
CID 168528058
[5-fluoro-2-(4-methoxybutoxy)phenyl]boronic acid
CID 104648202
3-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82865967
3-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonamide
CID 82870377
(1R)-1-[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 113387010
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
3-[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675290
4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide
CID 82866722

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid (CID 82870154) is [5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid is Cn1ccc(COc2ccc(F)cc2B(O)O)n1.
What is the InChIKey of [5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The InChIKey is QTRRLHXSCBWYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BFN2O3/c1-15-5-4-9(14-15)7-18-11-3-2-8(13)6-10(11)12(16)17/h2-6,16-17H,7H2,1H3.
What are the key properties of [5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
[5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid has a molecular weight of 250.04 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 82870154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).