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

• ChemBase ID: 54388
• Molecular Formular: C10H7F4N3
• Molecular Mass: 245.1762928
• Monoisotopic Mass: 245.05761012
• SMILES: c1(c(n[nH]c1N)c1cc(C(F)(F)F)ccc1)F
• Canonical SMILES: Fc1c(N)[nH]nc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F4N3/c11-7-8(16-17-9(7)15)5-2-1-3-6(4-5)10(12,13)14/h1-4H,(H3,15,16,17)
• InChIKey: DXUUYLPXUMGOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18426518
• PubChem SID: 162059151
• PubChem CID: 53396389

CALCULATED PROPERTIES

• Acid pKa: 13.299822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5911741
• LogD (pH = 7.4): 2.5914173
• Log P: 2.591421
• Molar Refractivity: 54.6534 cm^3
• Polarizability: 20.089025 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

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

Product Information

• Purity: >95%