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

C11H12BFN2O3 — CID 114674723

IUPAC[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
SMILESCn1ccc(COc2cc(B(O)O)ccc2F)n1
InChIInChI=1S/C11H12BFN2O3/c1-15-5-4-9(14-15)7-18-11-6-8(12(16)17)2-3-10(11)13/h2-6,16-17H,7H2,1H3
InChIKeyHFBKCEGIWFZFFV-UHFFFAOYSA-N
MW250.04 g/mol
LogP-0.18
Rot. Bonds4

About [4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid

[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid (PubChem CID 114674723) has the molecular formula C11H12BFN2O3 and a molecular weight of 250.04 g/mol. Its IUPAC name is [4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
PubChem CID114674723
Molecular FormulaC11H12BFN2O3
Molecular Weight250.04 g/mol
Exact Mass250.09
IUPAC Name[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
SMILESCn1ccc(COc2cc(B(O)O)ccc2F)n1
InChIInChI=1S/C11H12BFN2O3/c1-15-5-4-9(14-15)7-18-11-6-8(12(16)17)2-3-10(11)13/h2-6,16-17H,7H2,1H3
InChIKeyHFBKCEGIWFZFFV-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-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674718
[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 82870264
[5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 82870154
3-[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675290
3-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82865967
[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
CID 114674618
[4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid
CID 114674680
[3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid
CID 114674654
3-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonamide
CID 82870377
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
(4-fluoro-3-prop-2-enoxyphenyl)boronic acid
CID 114674576
[3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616651

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The IUPAC name of [4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid (CID 114674723) is [4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The canonical SMILES for [4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid is Cn1ccc(COc2cc(B(O)O)ccc2F)n1.
What is the InChIKey of [4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The InChIKey is HFBKCEGIWFZFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BFN2O3/c1-15-5-4-9(14-15)7-18-11-6-8(12(16)17)2-3-10(11)13/h2-6,16-17H,7H2,1H3.
What are the key properties of [4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
[4-fluoro-3-[(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 [4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 114674723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).