2-{2,5-dimethyl-7-oxo-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid|2-(2,5-dimethyl-7-oxo-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)acetic acid|{2,5-dimethyl-7-oxo-3-phenyl-4H-pyr...

General Information

Structure

Molecular Formula

C₁₆H₁₅N₃O₃

Molecular Mass

297.3086

Exact Mass

297.11134136

Charge

InChI

InChI=1S/C16H15N3O3/c1-9-12(8-13(20)21)16(22)19-15(17-9)14(10(2)18-19)11-6-4-3-5-7-11/h3-7,17H,8H2,1-2H3,(H,20,21)

InChIKey

FMMQLXYTDXRGHL-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1c(C)[nH]c2n(c1=O)nc(c2c1ccccc1)C

Isomeric Smiles

n12c(c(c(n1)C)c1ccccc1)[nH]c(c(c2=O)CC(=O)O)C

Calculated Properties

JChem

Acid pKa

3.9943776

H Acceptors

H Donor

LogD (pH = 5.5)

0.09114721

LogD (pH = 7.4)

-1.5561224

Log P

1.6061121

Molar Refractivity

82.9972

Polarizability

31.626091

Polar Surface Area

84.22

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-{2,5-dimethyl-7-oxo-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid

Synonyms

2-(2,5-dimethyl-7-oxo-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)acetic acid

IUPAC Traditional name

{2,5-dimethyl-7-oxo-3-phenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid

Names and Identifiers

Registration numbers

PubChem CID

51052052

PubChem SID

162219022

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:124669