1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 229647
• Molecular Formular: C11H9ClF3N3
• Molecular Mass: 275.6574696
• Monoisotopic Mass: 275.04370964
• SMILES: n1(c(cc(n1)C)N)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Cc1nn(c(c1)N)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N3/c1-6-4-10(16)18(17-6)9-5-7(11(13,14)15)2-3-8(9)12/h2-5H,16H2,1H3
• InChIKey: SLSLMDNIWHDPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02706705
• PubChem SID: 164285557
• PubChem CID: 3279301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9212854
• LogD (pH = 7.4): 2.9325473
• Log P: 2.9326928
• Molar Refractivity: 63.7434 cm^3
• Polarizability: 23.357323 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.693

Product Information

• Purity: 95%