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

• ChemBase ID: 229531
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: n1(c(cc(n1)C)N)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1nn(c(c1)N)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c1-7-5-10(15)17(16-7)9-4-2-3-8(6-9)11(12,13)14/h2-6H,15H2,1H3
• InChIKey: DAAKMPQKHLKAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 345-07-3
• MDL Number: MFCD04626544
• PubChem SID: 164285441
• PubChem CID: 3749228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.316851
• LogD (pH = 7.4): 2.3284974
• Log P: 2.328648
• Molar Refractivity: 58.9386 cm^3
• Polarizability: 21.373734 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.912

Product Information

• Purity: 95%