5-(chloromethyl)-3-(4-chlorophenyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one|5-(chloromethyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one|5-(chloromethyl)-3-(4-chlorophenyl)-4H-pyrazolo[1,5-a]p...

General Information

Structure

Molecular Formula

C₁₃H₉Cl₂N₃O

Molecular Mass

294.13606

Exact Mass

293.01226728

Charge

InChI

InChI=1S/C13H9Cl2N3O/c14-6-10-5-12(19)18-13(17-10)11(7-16-18)8-1-3-9(15)4-2-8/h1-5,7,17H,6H2

InChIKey

JKPOWOQXWQATSO-UHFFFAOYSA-N

Canonic Smiles

ClCc1cc(=O)n2c([nH]1)c(cn2)c1ccc(cc1)Cl

Isomeric Smiles

c12n(ncc1c1ccc(cc1)Cl)c(=O)cc([nH]2)CCl

Calculated Properties

JChem

Acid pKa

11.354163

H Acceptors

H Donor

LogD (pH = 5.5)

2.8665879

LogD (pH = 7.4)

2.8665454

Log P

2.8665912

Molar Refractivity

77.1817

Polarizability

29.369179

Polar Surface Area

46.92

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-(chloromethyl)-3-(4-chlorophenyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

Synonyms

5-(chloromethyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

IUPAC Traditional name

5-(chloromethyl)-3-(4-chlorophenyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one

Names and Identifiers

Registration numbers

PubChem CID

16762319

PubChem SID

162218420

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:124067