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

• ChemBase ID: 43378
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: c1(cccc(c1)c1cc([nH]n1)N)C(F)(F)F
• Canonical SMILES: Nc1[nH]nc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,(H3,14,15,16)
• InChIKey: UKCQZEKREUKMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-amine
• Synonyms: 3-[3-(Trifluoromethyl)phenyl]-1H-pyrazol-5-amine; 3-(5-Amino-1H-pyrazol-3-yl)benzotrifluoride; 5-Amino-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole; 3-[3-(Trifluoromethyl)phenyl]-1H-pyrazol-5-ylamine; 5-(3-TRIFLUOROMETHYL-PHENYL)-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 209224-91-9
• MDL Number: MFCD04110829
• PubChem SID: 162048141
• PubChem CID: 614845

CALCULATED PROPERTIES

• Acid pKa: 14.269584
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.444137
• LogD (pH = 7.4): 2.448661
• Log P: 2.448719
• Molar Refractivity: 54.437 cm^3
• Polarizability: 20.25262 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

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

Product Information

• Purity: >95%; 98%