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

• ChemBase ID: 86222
• Molecular Formular: C8H11N7O2
• Molecular Mass: 237.21864
• Monoisotopic Mass: 237.09742263
• SMILES: n1(c2nncn2N)c(c(C(=O)OCC)cn1)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nncn1N
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(4-amino-4H-1,2,4-triazol-3-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(4-amino-1,2,4-triazol-3-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(4-amino-4H-1,2,4-triazol-3-yl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD00728599
• PubChem SID: 162073338
• PubChem CID: 2798062

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0307364
• LogD (pH = 7.4): -1.0305587
• Log P: -1.0305564
• Molar Refractivity: 63.6864 cm^3
• Polarizability: 21.399837 Å^3
• Polar Surface Area: 126.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true