9-bromo-8-methylpyrazolo[1,5-d][1,2,4]triazinone|3-bromo-2-methyl-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one|3-bromo-2-methyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

General Information

Structure

Molecular Formula

C₆H₅BrN₄O

Molecular Mass

229.0341

Exact Mass

227.9646728

Charge

InChI

InChI=1S/C6H5BrN4O/c1-3-4(7)5-6(12)9-8-2-11(5)10-3/h2H,1H3,(H,9,12)

InChIKey

YMGNTUGBBSRJAU-UHFFFAOYSA-N

Canonic Smiles

Cc1nn2c(c1Br)c(=O)[nH]nc2

Isomeric Smiles

c12n(nc(c1Br)C)cn[nH]c2=O

Calculated Properties

JChem

Acid pKa

9.7456045

H Acceptors

H Donor

LogD (pH = 5.5)

-0.26968366

LogD (pH = 7.4)

-0.2713936

Log P

-0.26966178

Molar Refractivity

56.7674

Polarizability

16.746275

Polar Surface Area

59.28

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

9-bromo-8-methylpyrazolo[1,5-d][1,2,4]triazinone

IUPAC name

3-bromo-2-methyl-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

IUPAC Traditional name

3-bromo-2-methyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Names and Identifiers

Registration numbers

PubChem CID

50739486

PubChem SID

162215116

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:120763