ethyl 5-amino-1-(4-amino-4H-1,2,4-triazol-3-yl)-1H-pyrazole-4-carboxylate|ethyl 5-amino-1-(4-amino-4H-1,2,4-triazol-3-yl)-1H-pyrazole-4-carboxylate|ethyl 5-amino-1-(4-amino-1,2,4-triazol-3-yl)pyrazo...

General Information

Structure

Molecular Formula

C₈H₁₁N₇O₂

Molecular Mass

237.21864

Exact Mass

237.09742263

Charge

InChI

InChI=1S/C8H11N7O2/c1-2-17-7(16)5-3-12-15(6(5)9)8-13-11-4-14(8)10/h3-4H,2,9-10H2,1H3

InChIKey

APEIIQDWZHFFTN-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1cnn(c1N)c1nncn1N

Isomeric Smiles

n1(c2nncn2N)c(c(C(=O)OCC)cn1)N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-1.0307364

LogD (pH = 7.4)

-1.0305587

Log P

-1.0305564

Molar Refractivity

63.6864

Polarizability

21.399837

Polar Surface Area

126.87

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

ethyl 5-amino-1-(4-amino-1,2,4-triazol-3-yl)pyrazole-4-carboxylate

IUPAC name

ethyl 5-amino-1-(4-amino-4H-1,2,4-triazol-3-yl)-1H-pyrazole-4-carboxylate

Synonyms

ethyl 5-amino-1-(4-amino-4H-1,2,4-triazol-3-yl)-1H-pyrazole-4-carboxylate

Names and Identifiers

Registration numbers

PubChem CID

2798062

PubChem SID

162073338

MDL Number

MFCD00728599

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

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:86222