3-(5-amino-3-phenylpyrazol-1-yl)-1λ<sup>6</sup>-thiolane-1,1-dione|3-(5-amino-3-phenyl-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide|3-(5-amino-3-phenyl-1H-pyrazol-1-yl)-1λ<sup>6</sup>-thiolane-...

General Information

Structure

Molecular Formula

C₁₃H₁₅N₃O₂S

Molecular Mass

277.3421

Exact Mass

277.08849774

Charge

InChI

InChI=1S/C13H15N3O2S/c14-13-8-12(10-4-2-1-3-5-10)15-16(13)11-6-7-19(17,18)9-11/h1-5,8,11H,6-7,9,14H2

InChIKey

ZVXSBZYQPSCWJX-UHFFFAOYSA-N

Canonic Smiles

Nc1cc(nn1C1CCS(=O)(=O)C1)c1ccccc1

Isomeric Smiles

n1(nc(cc1N)c1ccccc1)C1CS(=O)(=O)CC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.47163844

LogD (pH = 7.4)

0.47459245

Log P

0.47463024

Molar Refractivity

84.2303

Polarizability

30.02361

Polar Surface Area

77.98

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-(5-amino-3-phenylpyrazol-1-yl)-1λ⁶-thiolane-1,1-dione

Synonyms

3-(5-amino-3-phenyl-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide

IUPAC name

3-(5-amino-3-phenyl-1H-pyrazol-1-yl)-1λ⁶-thiolane-1,1-dione

Names and Identifiers

Registration numbers

PubChem SID

162217142

PubChem CID

16770050

Registration numbers

Properties

No Data Available

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Related Proteins

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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:122789