({2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}sulfanyl)acetic acid|2-((2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)thio)acetic acid|2-({2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-...

General Information

Structure

Molecular Formula

C₁₆H₁₅N₃O₂S

Molecular Mass

313.3742

Exact Mass

313.08849774

Charge

InChI

InChI=1S/C16H15N3O2S/c1-10-8-13(22-9-14(20)21)19-16(17-10)15(11(2)18-19)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,20,21)

InChIKey

XJZOHNRAOJPDOX-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CSc1cc(C)nc2n1nc(c2c1ccccc1)C

Isomeric Smiles

n12c(c(c(n1)C)c1ccccc1)nc(cc2SCC(=O)O)C

Calculated Properties

JChem

Acid pKa

3.8652782

H Acceptors

H Donor

LogD (pH = 5.5)

0.79821914

LogD (pH = 7.4)

-0.7889404

Log P

2.3496633

Molar Refractivity

96.3372

Polarizability

34.111694

Polar Surface Area

67.49

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

({2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}sulfanyl)acetic acid

Synonyms

2-((2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)thio)acetic acid

IUPAC name

2-({2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}sulfanyl)acetic acid

Names and Identifiers

Registration numbers

PubChem SID

162217015

PubChem CID

3731114

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:122662