6-(4-fluorophenyl)-4-methyl-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-amine

• ChemBase ID: 258714
• Molecular Formular: C11H10FN5
• Molecular Mass: 231.2290032
• Monoisotopic Mass: 231.09202357
• SMILES: c12c(c(nn1c1ccc(cc1)F)C)c(n[nH]2)N
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1[nH]nc2N)C
• InChI: InChI=1S/C11H10FN5/c1-6-9-10(13)14-15-11(9)17(16-6)8-4-2-7(12)3-5-8/h2-5H,1H3,(H3,13,14,15)
• InChIKey: PLRTTWDTZJYJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042032
• PubChem SID: 164314624
• PubChem CID: 16768419

CALCULATED PROPERTIES

• Acid pKa: 17.519659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7000682
• LogD (pH = 7.4): 1.7003251
• Log P: 1.7003285
• Molar Refractivity: 63.2745 cm^3
• Polarizability: 23.600353 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.111

Product Information

• Purity: 95%