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

• ChemBase ID: 114944
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(F)(F)F
• Canonical SMILES: Nc1[nH]nc(c1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)8-7(9(14)16-15-8)6-4-2-1-3-5-6/h1-5H,(H3,14,15,16)
• InChIKey: PTOIGRHOCJXCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine; 4-phenyl-5-(trifluoromethyl)-2H-pyrazol-3-amine
• Synonyms: 4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine hydrochloride; 4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD16661089
• PubChem SID: 162100381
• PubChem CID: 4737235

CALCULATED PROPERTIES

• Acid pKa: 13.608567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4486666
• LogD (pH = 7.4): 2.448718
• Log P: 2.448719
• Molar Refractivity: 54.437 cm^3
• Polarizability: 20.260723 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.08676

Product Information

• Purity: 95+%
• Salt Data: HCl