5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine hydrochloride

• ChemBase ID: 267720
• Molecular Formular: C10H9ClF3N3
• Molecular Mass: 263.6467696
• Monoisotopic Mass: 263.04370964
• SMILES: c1(cc(n[nH]1)N)c1c(C(F)(F)F)cccc1.Cl
• Canonical SMILES: Nc1n[nH]c(c1)c1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C10H8F3N3.ClH/c11-10(12,13)7-4-2-1-3-6(7)8-5-9(14)16-15-8;/h1-5H,(H3,14,15,16);1H
• InChIKey: SAOJJWBEHLSXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine hydrochloride
• IUPAC Traditional name: 5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine hydrochloride
• Synonyms: 5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine hydrochloride

Database IDs

• MDL Number: MFCD16547627
• PubChem SID: 164323630
• PubChem CID: 47003094

CALCULATED PROPERTIES

• Acid pKa: 15.01967
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4818459
• LogD (pH = 7.4): 2.487958
• Log P: 2.4880364
• Molar Refractivity: 55.7467 cm^3
• Polarizability: 20.245312 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.903

Product Information

• Purity: 95%