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

• ChemBase ID: 39831
• Molecular Formular: C17H13F4N3
• Molecular Mass: 335.2988328
• Monoisotopic Mass: 335.10456031
• SMILES: c1(cccc(c1)c1c(n(nc1C)c1ccc(cc1)F)N)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1N)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H13F4N3/c1-10-15(11-3-2-4-12(9-11)17(19,20)21)16(22)24(23-10)14-7-5-13(18)6-8-14/h2-9H,22H2,1H3
• InChIKey: ODEUMXCRZXKWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03791145
• PubChem SID: 161003138
• PubChem CID: 2782958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1129074
• LogD (pH = 7.4): 4.1185036
• Log P: 4.118575
• Molar Refractivity: 84.2912 cm^3
• Polarizability: 31.875782 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 112 °C; 109-112°C

Safety Information

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

Product Information

• Purity: >95%