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

• ChemBase ID: 98722
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: n1c(c(c(n1C)N)c1ccccc1)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1N)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c1-17-10(15)8(7-5-3-2-4-6-7)9(16-17)11(12,13)14/h2-6H,15H2,1H3
• InChIKey: KCCKFLAAEZFOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63156-74-1
• MDL Number: MFCD01764770
• PubChem SID: 162085102
• PubChem CID: 2740916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5723615
• LogD (pH = 7.4): 2.5723946
• Log P: 2.572395
• Molar Refractivity: 69.653 cm^3
• Polarizability: 22.003647 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85.5-88.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%