4-ethyl-6-methyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-amine

• ChemBase ID: 275432
• Molecular Formular: C7H11N5
• Molecular Mass: 165.19574
• Monoisotopic Mass: 165.10144538
• SMILES: c12c(c(nn1C)CC)c(n[nH]2)N
• Canonical SMILES: CCc1nn(c2c1c(N)n[nH]2)C
• InChI: InChI=1S/C7H11N5/c1-3-4-5-6(8)9-10-7(5)12(2)11-4/h3H2,1-2H3,(H3,8,9,10)
• InChIKey: TUDVPSBOVQMCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-methyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 4-ethyl-6-methyl-1H-[1,2]diazolo[3,4-c]pyrazol-3-amine
• Synonyms: 4-ethyl-6-methyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-amine

Database IDs

• MDL Number: MFCD18887014
• PubChem SID: 164331342
• PubChem CID: 54593679

CALCULATED PROPERTIES

• Acid pKa: 17.837063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5999216
• LogD (pH = 7.4): 0.60020036
• Log P: 0.6002039
• Molar Refractivity: 58.2267 cm^3
• Polarizability: 17.280958 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.364

Product Information

• Purity: 95%