1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine

• ChemBase ID: 810770
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: Nc1n(nc(c1)C(F)(F)F)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)8-6-9(14)16(15-8)7-4-2-1-3-5-7/h1-6H,14H2
• InChIKey: ATZQHBMKRKOPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-phenyl-5-(trifluoromethyl)pyrazol-3-amine
• Synonyms: 2-PHENYL-5-TRIFLUOROMETHYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 182923-55-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5831113
• LogD (pH = 7.4): 2.583128
• Log P: 2.5831282
• Molar Refractivity: 53.9751 cm^3
• Polarizability: 19.639772 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%