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

• ChemBase ID: 41427
• Molecular Formular: C6H6F3N5
• Molecular Mass: 205.1405496
• Monoisotopic Mass: 205.05752988
• SMILES: c1(c2c(n(n1)C)[nH]nc2N)C(F)(F)F
• Canonical SMILES: FC(c1nn(c2c1c(N)n[nH]2)C)(F)F
• InChI: InChI=1S/C6H6F3N5/c1-14-5-2(4(10)11-12-5)3(13-14)6(7,8)9/h1H3,(H3,10,11,12)
• InChIKey: PNNBPXFAOLMXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(trifluoromethyl)-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 6-methyl-4-(trifluoromethyl)-1H-[1,2]diazolo[3,4-c]pyrazol-3-amine
• Synonyms: 6-Methyl-4-(trifluoromethyl)-1,6-dihydropyrazolo-[3,4-c]pyrazol-3-ylamine; 6-Methyl-4-(trifluoromethyl)-1,6-dihydropyrazolo[3,4-c]pyrazol-3-ylamine

Database IDs

• CAS Number: 478047-15-3
• MDL Number: MFCD02186560
• PubChem SID: 162046190
• PubChem CID: 1477607

CALCULATED PROPERTIES

• Acid pKa: 17.434654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0318122
• LogD (pH = 7.4): 1.0319943
• Log P: 1.0319967
• Molar Refractivity: 54.61 cm^3
• Polarizability: 15.11858 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%