ethyl 6-amino-1H-pyrazolo[1,5-a]imidazole-7-carboxylate

• ChemBase ID: 237760
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: c1(c2n(nc1N)cc[nH]2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)nn2c1[nH]cc2
• InChI: InChI=1S/C8H10N4O2/c1-2-14-8(13)5-6(9)11-12-4-3-10-7(5)12/h3-4,10H,2H2,1H3,(H2,9,11)
• InChIKey: HQTRZYRYCKUYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-1H-pyrazolo[1,5-a]imidazole-7-carboxylate
• IUPAC Traditional name: ethyl 6-amino-1H-pyrazolo[1,5-a]imidazole-7-carboxylate
• Synonyms: ethyl 2-amino-4H-pyrazolo[1,5-a]imidazole-3-carboxylate

Database IDs

• MDL Number: MFCD22375257
• PubChem SID: 164293670
• PubChem CID: 71756002

CALCULATED PROPERTIES

• Acid pKa: 15.812728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6374755
• LogD (pH = 7.4): 1.637482
• Log P: 1.6374822
• Molar Refractivity: 61.5424 cm^3
• Polarizability: 18.47275 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.831

Product Information

• Purity: 95%