[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid

C11H12BFN2O2 — CID 54971022

IUPAC[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid
SMILESCc1cnn(Cc2ccc(F)cc2B(O)O)c1
InChIInChI=1S/C11H12BFN2O2/c1-8-5-14-15(6-8)7-9-2-3-10(13)4-11(9)12(16)17/h2-6,16-17H,7H2,1H3
InChIKeyKTOTWYGTHPQOFA-UHFFFAOYSA-N
MW234.04 g/mol
LogP0.06
Rot. Bonds3

About [5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid

[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid (PubChem CID 54971022) has the molecular formula C11H12BFN2O2 and a molecular weight of 234.04 g/mol. Its IUPAC name is [5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid
PubChem CID54971022
Molecular FormulaC11H12BFN2O2
Molecular Weight234.04 g/mol
Exact Mass234.10
IUPAC Name[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid
SMILESCc1cnn(Cc2ccc(F)cc2B(O)O)c1
InChIInChI=1S/C11H12BFN2O2/c1-8-5-14-15(6-8)7-9-2-3-10(13)4-11(9)12(16)17/h2-6,16-17H,7H2,1H3
InChIKeyKTOTWYGTHPQOFA-UHFFFAOYSA-N
XLogP0.06
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid (CID 54971022) is [5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid is Cc1cnn(Cc2ccc(F)cc2B(O)O)c1.
What is the InChIKey of [5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid?
The InChIKey is KTOTWYGTHPQOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BFN2O2/c1-8-5-14-15(6-8)7-9-2-3-10(13)4-11(9)12(16)17/h2-6,16-17H,7H2,1H3.
What are the key properties of [5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid?
[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid has a molecular weight of 234.04 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54971022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).