2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 258160
• Molecular Formular: C12H12F3N3
• Molecular Mass: 255.2389896
• Monoisotopic Mass: 255.09833206
• SMILES: n1(nc(cc1C)C)c1c(cc(C(F)(F)F)cc1)N
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3/c1-7-5-8(2)18(17-7)11-4-3-9(6-10(11)16)12(13,14)15/h3-6H,16H2,1-2H3
• InChIKey: JYLBIADCRGRDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08699434
• PubChem SID: 164314070
• PubChem CID: 12746690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.435421
• LogD (pH = 7.4): 2.4388742
• Log P: 2.4389184
• Molar Refractivity: 64.835 cm^3
• Polarizability: 23.119883 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.922

Product Information

• Purity: 95%