1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 248819
• Molecular Formular: C10H9ClF3N3
• Molecular Mass: 263.6467696
• Monoisotopic Mass: 263.04370964
• SMILES: c1(n(ncc1N)c1ccccc1)C(F)(F)F.Cl
• Canonical SMILES: Nc1cnn(c1C(F)(F)F)c1ccccc1.Cl
• InChI: InChI=1S/C10H8F3N3.ClH/c11-10(12,13)9-8(14)6-15-16(9)7-4-2-1-3-5-7;/h1-6H,14H2;1H
• InChIKey: UFHWAGHWXXWWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 1-phenyl-5-(trifluoromethyl)pyrazol-4-amine hydrochloride
• Synonyms: 1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-amine hydrochloride

Database IDs

• PubChem SID: 164304729
• PubChem CID: 71758596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0279825
• LogD (pH = 7.4): 2.027988
• Log P: 2.027988
• Molar Refractivity: 54.9713 cm^3
• Polarizability: 19.641943 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.546

Product Information

• Purity: 95%