5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile|5-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile|5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

General Information

Structure

Molecular Formula

C₈H₆N₄O

Molecular Mass

174.15944

Exact Mass

174.05416083

Charge

InChI

InChI=1S/C8H6N4O/c1-5-2-7(13)12-8(11-5)6(3-9)4-10-12/h2,4,11H,1H3

InChIKey

VPHCXZSGPYIITA-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(=O)n2c([nH]1)c(cn2)C#N

Isomeric Smiles

n12c(c(cn1)C#N)[nH]c(cc2=O)C

Calculated Properties

JChem

Acid pKa

11.077145

H Acceptors

H Donor

LogD (pH = 5.5)

0.16373435

LogD (pH = 7.4)

0.16364866

Log P

0.16373545

Molar Refractivity

48.3676

Polarizability

16.611738

Polar Surface Area

70.71

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

IUPAC Traditional name

5-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Synonyms

5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Names and Identifiers

Registration numbers

PubChem SID

162218560

PubChem CID

2819027

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:124207