6-amino-3-methyl-4-(pyridin-3-yl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile|6-amino-3-methyl-4-(pyridin-3-yl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile|6-amino-3-methyl-4-(pyridin-3-yl)-1,4-dihydr...

General Information

Structure

Molecular Formula

C₁₃H₁₁N₅O

Molecular Mass

253.25934

Exact Mass

253.09636

Charge

InChI

InChI=1S/C13H11N5O/c1-7-10-11(8-3-2-4-16-6-8)9(5-14)12(15)19-13(10)18-17-7/h2-4,6,11H,15H2,1H3,(H,17,18)

InChIKey

VYGIWUNRWYXGJY-UHFFFAOYSA-N

Canonic Smiles

N#CC1=C(N)Oc2c(C1c1cccnc1)c(C)n[nH]2

Isomeric Smiles

c12c(C(C(=C(O1)N)C#N)c1cnccc1)c(n[nH]2)C

Calculated Properties

JChem

Acid pKa

10.633307

H Acceptors

H Donor

LogD (pH = 5.5)

0.26485795

LogD (pH = 7.4)

0.33926812

Log P

0.34057665

Molar Refractivity

78.4583

Polarizability

25.660131

Polar Surface Area

100.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

6-amino-3-methyl-4-(pyridin-3-yl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile

IUPAC name

6-amino-3-methyl-4-(pyridin-3-yl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile

Synonyms

6-amino-3-methyl-4-(pyridin-3-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Names and Identifiers

Registration numbers

PubChem SID

162216506

PubChem CID

600130

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:122153