[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid

C6H11BN2O4S — CID 131631773

IUPAC[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid
SMILESCS(=O)(=O)CCn1cc(B(O)O)cn1
InChIInChI=1S/C6H11BN2O4S/c1-14(12,13)3-2-9-5-6(4-8-9)7(10)11/h4-5,10-11H,2-3H2,1H3
InChIKeyZBVWMKYOLZZAJR-UHFFFAOYSA-N
MW218.04 g/mol
LogP-2.39
Rot. Bonds4

About [1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid

[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid (PubChem CID 131631773) has the molecular formula C6H11BN2O4S and a molecular weight of 218.04 g/mol. Its IUPAC name is [1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid
PubChem CID131631773
Molecular FormulaC6H11BN2O4S
Molecular Weight218.04 g/mol
Exact Mass218.05
IUPAC Name[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid
SMILESCS(=O)(=O)CCn1cc(B(O)O)cn1
InChIInChI=1S/C6H11BN2O4S/c1-14(12,13)3-2-9-5-6(4-8-9)7(10)11/h4-5,10-11H,2-3H2,1H3
InChIKeyZBVWMKYOLZZAJR-UHFFFAOYSA-N
XLogP-2.39
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 5-2.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid (CID 131631773) is [1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid is CS(=O)(=O)CCn1cc(B(O)O)cn1.
What is the InChIKey of [1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid?
The InChIKey is ZBVWMKYOLZZAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BN2O4S/c1-14(12,13)3-2-9-5-6(4-8-9)7(10)11/h4-5,10-11H,2-3H2,1H3.
What are the key properties of [1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid?
[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid has a molecular weight of 218.04 g/mol, XLogP of -2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 131631773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).