[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid

C12H14BFN2O2S — CID 55070913

IUPAC[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid
SMILESCc1cc(SCc2ccc(B(O)O)cc2F)n(C)n1
InChIInChI=1S/C12H14BFN2O2S/c1-8-5-12(16(2)15-8)19-7-9-3-4-10(13(17)18)6-11(9)14/h3-6,17-18H,7H2,1-2H3
InChIKeyPSDNJYLDMQPDKX-UHFFFAOYSA-N
MW280.13 g/mol
LogP0.84
Rot. Bonds4

About [4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid

[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid (PubChem CID 55070913) has the molecular formula C12H14BFN2O2S and a molecular weight of 280.13 g/mol. Its IUPAC name is [4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid
PubChem CID55070913
Molecular FormulaC12H14BFN2O2S
Molecular Weight280.13 g/mol
Exact Mass280.09
IUPAC Name[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid
SMILESCc1cc(SCc2ccc(B(O)O)cc2F)n(C)n1
InChIInChI=1S/C12H14BFN2O2S/c1-8-5-12(16(2)15-8)19-7-9-3-4-10(13(17)18)6-11(9)14/h3-6,17-18H,7H2,1-2H3
InChIKeyPSDNJYLDMQPDKX-UHFFFAOYSA-N
XLogP0.84
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 50.84
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 [4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid (CID 55070913) is [4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid is Cc1cc(SCc2ccc(B(O)O)cc2F)n(C)n1.
What is the InChIKey of [4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid?
The InChIKey is PSDNJYLDMQPDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BFN2O2S/c1-8-5-12(16(2)15-8)19-7-9-3-4-10(13(17)18)6-11(9)14/h3-6,17-18H,7H2,1-2H3.
What are the key properties of [4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid?
[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid has a molecular weight of 280.13 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 55070913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).