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

C11H12BFN2O2S — CID 54969437

IUPAC[5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCn1cc(SCc2ccc(F)cc2B(O)O)cn1
InChIInChI=1S/C11H12BFN2O2S/c1-15-6-10(5-14-15)18-7-8-2-3-9(13)4-11(8)12(16)17/h2-6,16-17H,7H2,1H3
InChIKeyWNJYIOQPDDKPPU-UHFFFAOYSA-N
MW266.11 g/mol
LogP0.53
Rot. Bonds4

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

[5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 54969437) has the molecular formula C11H12BFN2O2S and a molecular weight of 266.11 g/mol. Its IUPAC name is [5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid
PubChem CID54969437
Molecular FormulaC11H12BFN2O2S
Molecular Weight266.11 g/mol
Exact Mass266.07
IUPAC Name[5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCn1cc(SCc2ccc(F)cc2B(O)O)cn1
InChIInChI=1S/C11H12BFN2O2S/c1-15-6-10(5-14-15)18-7-8-2-3-9(13)4-11(8)12(16)17/h2-6,16-17H,7H2,1H3
InChIKeyWNJYIOQPDDKPPU-UHFFFAOYSA-N
XLogP0.53
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid (CID 54969437) is [5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid is Cn1cc(SCc2ccc(F)cc2B(O)O)cn1.
What is the InChIKey of [5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is WNJYIOQPDDKPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BFN2O2S/c1-15-6-10(5-14-15)18-7-8-2-3-9(13)4-11(8)12(16)17/h2-6,16-17H,7H2,1H3.
What are the key properties of [5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid?
[5-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 266.11 g/mol, XLogP of 0.53, 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-4-yl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 54969437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).