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

• ChemBase ID: 810769
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: Nc1[nH]nc(c1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1cc([nH]n1)N)(F)F
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)7-3-1-6(2-4-7)8-5-9(14)16-15-8/h1-5H,(H3,14,15,16)
• InChIKey: HZZRLYJWBJHZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[4-(trifluoromethyl)phenyl]-2H-pyrazol-3-amine
• Synonyms: 5-(4-TRIFLUOROMETHYL-PHENYL)-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 130599-34-7

CALCULATED PROPERTIES

• Acid pKa: 14.290089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4438915
• LogD (pH = 7.4): 2.4486578
• Log P: 2.448719
• Molar Refractivity: 54.437 cm^3
• Polarizability: 20.251656 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%