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

• ChemBase ID: 61248
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: n1ccc2n1c(c(nn2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nnc2n(c1C)ncc2
• InChI: InChI=1S/C9H10N4O2/c1-3-15-9(14)8-6(2)13-7(11-12-8)4-5-10-13/h4-5H,3H2,1-2H3
• InChIKey: KUPXRESOEITXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103648
• PubChem SID: 162026989
• PubChem CID: 584237

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41888615
• LogD (pH = 7.4): 0.41889906
• Log P: 0.41889924
• Molar Refractivity: 65.1885 cm^3
• Polarizability: 19.633778 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false