3,5-dimethyl-1-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-4-amine

• ChemBase ID: 122130
• Molecular Formular: C13H14F3N3O
• Molecular Mass: 285.2649696
• Monoisotopic Mass: 285.10889674
• SMILES: n1(nc(c(c1C)N)C)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1nn(c(c1N)C)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O/c1-8-12(17)9(2)19(18-8)7-20-11-5-3-4-10(6-11)13(14,15)16/h3-6H,7,17H2,1-2H3
• InChIKey: WFAGMVBFZAUKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 3,5-dimethyl-1-[3-(trifluoromethyl)phenoxymethyl]pyrazol-4-amine
• Synonyms: 3,5-dimethyl-1-((3-(trifluoromethyl)phenoxy)methyl)-1H-pyrazol-4-amine

Database IDs

• PubChem SID: 162216483
• PubChem CID: 7017259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5345504
• LogD (pH = 7.4): 2.5351033
• Log P: 2.5351105
• Molar Refractivity: 80.7384 cm^3
• Polarizability: 25.061502 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true