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

• ChemBase ID: 274619
• Molecular Formular: C6H9N5
• Molecular Mass: 151.16916
• Monoisotopic Mass: 151.08579531
• SMILES: c12c(c(nn1C)C)c(n[nH]2)N
• Canonical SMILES: Cc1nn(c2c1c(N)n[nH]2)C
• InChI: InChI=1S/C6H9N5/c1-3-4-5(7)8-9-6(4)11(2)10-3/h1-2H3,(H3,7,8,9)
• InChIKey: JDJBPZXPGDWTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838912
• PubChem SID: 164330529
• PubChem CID: 54593283

CALCULATED PROPERTIES

• Acid pKa: 17.849592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10062167
• LogD (pH = 7.4): -0.100335605
• Log P: -0.100331955
• Molar Refractivity: 53.5998 cm^3
• Polarizability: 15.446405 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.165

Product Information

• Purity: 95%