3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid|3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-5-car...

General Information

Structure

Molecular Formula

C₁₆H₁₄ClN₃O₄

Molecular Mass

347.75306

Exact Mass

347.06728362

Charge

InChI

InChI=1S/C16H14ClN3O4/c1-8-12(9-2-4-10(17)5-3-9)14-18-13(16(23)24)11(6-7-21)15(22)20(14)19-8/h2-5,18,21H,6-7H2,1H3,(H,23,24)

InChIKey

BAADDTCNTNMAKR-UHFFFAOYSA-N

Canonic Smiles

OCCc1c([nH]c2n(c1=O)nc(c2c1ccc(cc1)Cl)C)C(=O)O

Isomeric Smiles

n12c(c(c(n1)C)c1ccc(cc1)Cl)[nH]c(c(c2=O)CCO)C(=O)O

Calculated Properties

JChem

Acid pKa

3.2799118

H Acceptors

H Donor

LogD (pH = 5.5)

-0.6826284

LogD (pH = 7.4)

-1.9111469

Log P

1.5192738

Molar Refractivity

89.5515

Polarizability

34.172276

Polar Surface Area

104.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

IUPAC name

3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

IUPAC Traditional name

3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

7061936

PubChem SID

162216363

Registration numbers

Properties

No Data Available

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Related Proteins

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Molecular Spectra

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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:122010