3-methyl-1-phenyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine

• ChemBase ID: 39961
• Molecular Formular: C17H14F3N3
• Molecular Mass: 317.3083696
• Monoisotopic Mass: 317.11398212
• SMILES: c1(n(nc(c1c1cc(ccc1)C(F)(F)F)C)c1ccccc1)N
• Canonical SMILES: Cc1nn(c(c1c1cccc(c1)C(F)(F)F)N)c1ccccc1
• InChI: InChI=1S/C17H14F3N3/c1-11-15(12-6-5-7-13(10-12)17(18,19)20)16(21)23(22-11)14-8-3-2-4-9-14/h2-10H,21H2,1H3
• InChIKey: MESKYXPNURBFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
• Synonyms: 3-Methyl-1-phenyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine; 5-Amino-3-methyl-1-phenyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD00140640
• PubChem SID: 161003268
• PubChem CID: 2782965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.970205
• LogD (pH = 7.4): 3.9758015
• Log P: 3.9758735
• Molar Refractivity: 84.0748 cm^3
• Polarizability: 32.149883 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105 °C; 104-105°C

Safety Information

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

Product Information

• Purity: >95%