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

• ChemBase ID: 258515
• Molecular Formular: C12H12FN5
• Molecular Mass: 245.2555832
• Monoisotopic Mass: 245.10767363
• SMILES: c12c(c(nn1Cc1ccc(F)cc1)C)c(n[nH]2)N
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1[nH]nc2N)C
• InChI: InChI=1S/C12H12FN5/c1-7-10-11(14)15-16-12(10)18(17-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H3,14,15,16)
• InChIKey: FURFLWRJRYTWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041334
• PubChem SID: 164314425
• PubChem CID: 16767910

CALCULATED PROPERTIES

• Acid pKa: 17.790611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.766559
• LogD (pH = 7.4): 1.7668395
• Log P: 1.7668431
• Molar Refractivity: 78.4288 cm^3
• Polarizability: 24.700453 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%