1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethylpyrazole-4-carboxylic acid|1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid|3,5-Dimethyl-1-(1,1-dioxotetrahydrothiophen-3-...

General Information

Structure

Molecular Formula

C₁₀H₁₄N₂O₄S

Molecular Mass

258.29416

Exact Mass

258.06742794

Charge

InChI

InChI=1S/C10H14N2O4S/c1-6-9(10(13)14)7(2)12(11-6)8-3-4-17(15,16)5-8/h8H,3-5H2,1-2H3,(H,13,14)

InChIKey

AZWKPIJIXFGFHH-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1c(C)nn(c1C)C1CCS(=O)(=O)C1

Isomeric Smiles

n1(nc(c(c1C)C(=O)O)C)C1CS(=O)(=O)CC1

Calculated Properties

JChem

Acid pKa

1.9729513

H Acceptors

H Donor

LogD (pH = 5.5)

-3.2685766

LogD (pH = 7.4)

-4.3014274

Log P

-1.3542693

Molar Refractivity

72.5098

Polarizability

23.96617

Polar Surface Area

89.26

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethylpyrazole-4-carboxylic acid 1-(1,1-dioxo-1λ⁶-thiolan-3-yl)-3,5-dimethylpyrazole-4-carboxylic acid

IUPAC name

1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid 1-(1,1-dioxo-1λ⁶-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Synonyms

3,5-Dimethyl-1-(1,1-dioxotetrahydrothiophen-3-yl)-1H-pyrazole-4-carboxylic acid1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid1-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD09863869

PubChem SID

160995281

PubChem CID

24220788

Registration numbers

Properties

Safety Information

MSDS Link