ethyl 4-aminopyrazolo[3,2-c][1,2,4]triazine-3-carboxylate

• ChemBase ID: 61039
• Molecular Formular: C8H9N5O2
• Molecular Mass: 207.18936
• Monoisotopic Mass: 207.07562455
• SMILES: c1(n2c(nnc1C(=O)OCC)ccn2)N
• Canonical SMILES: CCOC(=O)c1nnc2n(c1N)ncc2
• InChI: InChI=1S/C8H9N5O2/c1-2-15-8(14)6-7(9)13-5(11-12-6)3-4-10-13/h3-4H,2,9H2,1H3
• InChIKey: QJDZRXLGQGLJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-aminopyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-aminopyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• Synonyms: Ethyl 4-aminopyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

Database IDs

• MDL Number: MFCD03829964
• PubChem SID: 162026780
• PubChem CID: 558239

CALCULATED PROPERTIES

• Acid pKa: 19.417288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12968974
• LogD (pH = 7.4): 0.1297028
• Log P: 0.12970297
• Molar Refractivity: 63.9925 cm^3
• Polarizability: 19.05037 Å^3
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false