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

• ChemBase ID: 115049
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: c1(c([nH]nc1C)N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1n[nH]c(c1c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C11H10F3N3/c1-6-9(10(15)17-16-6)7-2-4-8(5-3-7)11(12,13)14/h2-5H,1H3,(H3,15,16,17)
• InChIKey: QSCFARQGPFPLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652825
• PubChem SID: 162099853
• PubChem CID: 45496352

CALCULATED PROPERTIES

• Acid pKa: 14.849635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1744263
• LogD (pH = 7.4): 2.1939838
• Log P: 2.194239
• Molar Refractivity: 59.4005 cm^3
• Polarizability: 21.995136 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.38476

Product Information

• Purity: 95+%