7-ethyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one

• ChemBase ID: 236959
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: c12c(nn[nH]c1=O)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1nn[nH]c2=O
• InChI: InChI=1S/C6H7N5O/c1-2-11-5-4(3-7-11)6(12)9-10-8-5/h3H,2H2,1H3,(H,8,9,12)
• InChIKey: SCDOYSMWJDOROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one
• IUPAC Traditional name: 7-ethyl-3H-pyrazolo[3,4-d][1,2,3]triazin-4-one
• Synonyms: 7-ethyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one

Database IDs

• MDL Number: MFCD22196641
• PubChem SID: 164292869
• PubChem CID: 71755820

CALCULATED PROPERTIES

• Acid pKa: 9.437643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66289884
• LogD (pH = 7.4): 0.65943295
• Log P: 0.66294324
• Molar Refractivity: 56.0864 cm^3
• Polarizability: 14.67079 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.733

Product Information

• Purity: 95%