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

• ChemBase ID: 266536
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: c1(c(c(nn1c1ccccc1)C)C(F)(F)F)N
• Canonical SMILES: Cc1nn(c(c1C(F)(F)F)N)c1ccccc1
• InChI: InChI=1S/C11H10F3N3/c1-7-9(11(12,13)14)10(15)17(16-7)8-5-3-2-4-6-8/h2-6H,15H2,1H3
• InChIKey: CSVIXJGTGACZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040014
• PubChem SID: 164322446
• PubChem CID: 47002734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.326769
• LogD (pH = 7.4): 2.3286242
• Log P: 2.328648
• Molar Refractivity: 58.9386 cm^3
• Polarizability: 21.375795 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%