3-[4-(hydroxymethyl)-3,5-dimethyl-1H-pyrazol-1-yl]-1λ<sup>6</sup>-thiolane-1,1-dione|3-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1λ<sup>6</sup>-thiolane-1,1-dione|3-(4-(hydroxymethyl)-3,5-dimet...

General Information

Structure

Molecular Formula

C₁₀H₁₆N₂O₃S

Molecular Mass

244.31064

Exact Mass

244.08816338

Charge

InChI

InChI=1S/C10H16N2O3S/c1-7-10(5-13)8(2)12(11-7)9-3-4-16(14,15)6-9/h9,13H,3-6H2,1-2H3

InChIKey

UOCZSDFYKKXCBQ-UHFFFAOYSA-N

Canonic Smiles

OCc1c(C)nn(c1C)C1CCS(=O)(=O)C1

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

14.621637

H Acceptors

H Donor

LogD (pH = 5.5)

-1.2567277

LogD (pH = 7.4)

-1.2552477

Log P

-1.2552288

Molar Refractivity

72.0695

Polarizability

24.00385

Polar Surface Area

72.19

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

3-[4-(hydroxymethyl)-3,5-dimethyl-1H-pyrazol-1-yl]-1λ⁶-thiolane-1,1-dione

IUPAC Traditional name

3-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1λ⁶-thiolane-1,1-dione

Synonyms

3-(4-(hydroxymethyl)-3,5-dimethyl-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide

Names and Identifiers

Registration numbers

PubChem SID

162218004

PubChem CID

16769477

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:123651