CAS 54738-73-7|3-Bromo-1,5-dihydro-4H-pyrazolo-[3,4-d]pyrimidin-4-one|3-bromo-1H,5H-pyrazolo[3,4-d]pyrimidin-4-one|3-bromo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one|3-bromo-1H,4H,5H-pyrazolo[3,4-d]pyr...

General Information

Structure

Molecular Formula

C₅H₃BrN₄O

Molecular Mass

215.00752

Exact Mass

213.94902274

Charge

InChI

InChI=1S/C5H3BrN4O/c6-3-2-4(10-9-3)7-1-8-5(2)11/h1H,(H2,7,8,9,10,11)

InChIKey

KAHCKNUEZSETEP-UHFFFAOYSA-N

Canonic Smiles

Brc1n[nH]c2c1c(=O)[nH]cn2

Isomeric Smiles

c1nc2c(c(=O)[nH]1)c(n[nH]2)Br

Calculated Properties

JChem

Acid pKa

8.482877

H Acceptors

H Donor

LogD (pH = 5.5)

0.09205648

LogD (pH = 7.4)

0.059234995

Log P

0.09249143

Molar Refractivity

44.3051

Polarizability

15.077784

Polar Surface Area

70.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Bromo-1,5-dihydro-4H-pyrazolo-[3,4-d]pyrimidin-4-one3-bromo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

IUPAC name

3-bromo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

IUPAC Traditional name

3-bromo-1H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Names and Identifiers

Registration numbers

MDL Number

PubChem CID

PubChem SID

CAS Number

Registration numbers

Properties

Related Proteins

No Data Available

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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

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• PubChem CID

• PubChem SID

• CAS Number

Properties

• Safety Information

• Product Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:66896