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

• ChemBase ID: 272730
• Molecular Formular: C11H11N5
• Molecular Mass: 213.23854
• Monoisotopic Mass: 213.10144538
• SMILES: c12c(c(nn1c1ccccc1)C)c(n[nH]2)N
• Canonical SMILES: Cc1nn(c2c1c(N)n[nH]2)c1ccccc1
• InChI: InChI=1S/C11H11N5/c1-7-9-10(12)13-14-11(9)16(15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H3,12,13,14)
• InChIKey: YSESFSCQQXVDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041223
• PubChem SID: 164328640
• PubChem CID: 16767822

CALCULATED PROPERTIES

• Acid pKa: 17.519684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5573663
• LogD (pH = 7.4): 1.5576233
• Log P: 1.5576265
• Molar Refractivity: 63.0581 cm^3
• Polarizability: 23.943335 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%