3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-5-amine

• ChemBase ID: 255406
• Molecular Formular: C10H9F3N4
• Molecular Mass: 242.2004696
• Monoisotopic Mass: 242.07793097
• SMILES: n1(c(cc(n1)C)N)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: Cc1nn(c(c1)N)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4/c1-6-4-8(14)17(16-6)9-3-2-7(5-15-9)10(11,12)13/h2-5H,14H2,1H3
• InChIKey: KSEPDTCKJCJYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047782
• PubChem SID: 164311316
• PubChem CID: 16775350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6978564
• LogD (pH = 7.4): 1.7053369
• Log P: 1.7054331
• Molar Refractivity: 57.0952 cm^3
• Polarizability: 19.967836 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%