[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid

C14H18BFN2O3 — CID 81313801

IUPAC[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
SMILESCCC(C)n1ccc(COc2cc(F)cc(B(O)O)c2)n1
InChIInChI=1S/C14H18BFN2O3/c1-3-10(2)18-5-4-13(17-18)9-21-14-7-11(15(19)20)6-12(16)8-14/h4-8,10,19-20H,3,9H2,1-2H3
InChIKeyLNLNHBKRMQYHOU-UHFFFAOYSA-N
MW292.12 g/mol
LogP1.25
Rot. Bonds6

About [3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid

[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid (PubChem CID 81313801) has the molecular formula C14H18BFN2O3 and a molecular weight of 292.12 g/mol. Its IUPAC name is [3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
PubChem CID81313801
Molecular FormulaC14H18BFN2O3
Molecular Weight292.12 g/mol
Exact Mass292.14
IUPAC Name[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
SMILESCCC(C)n1ccc(COc2cc(F)cc(B(O)O)c2)n1
InChIInChI=1S/C14H18BFN2O3/c1-3-10(2)18-5-4-13(17-18)9-21-14-7-11(15(19)20)6-12(16)8-14/h4-8,10,19-20H,3,9H2,1-2H3
InChIKeyLNLNHBKRMQYHOU-UHFFFAOYSA-N
XLogP1.25
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 51.25
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-[(1-butan-2-ylpyrazol-3-yl)methoxy]-2-methylphenyl]boronic acid
CID 83136882
1-butan-2-yl-3-[(3-fluoro-4-methylphenoxy)methyl]pyrazole
CID 107171387
1-[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 64783982
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
1-butan-2-yl-3-[(3-methylphenoxy)methyl]pyrazole
CID 64779517
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide
CID 113240237
2-(bromomethyl)-5-[(1-butan-2-ylpyrazol-3-yl)methoxy]pyridine
CID 79799473
1-[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanone
CID 64801500
3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde
CID 64800173
[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674718
[3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
CID 81332077
[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid
CID 81332002

Frequently Asked Questions

What is the IUPAC name of [3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid (CID 81313801) is [3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid is CCC(C)n1ccc(COc2cc(F)cc(B(O)O)c2)n1.
What is the InChIKey of [3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
The InChIKey is LNLNHBKRMQYHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BFN2O3/c1-3-10(2)18-5-4-13(17-18)9-21-14-7-11(15(19)20)6-12(16)8-14/h4-8,10,19-20H,3,9H2,1-2H3.
What are the key properties of [3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid has a molecular weight of 292.12 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 81313801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).