2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-1,3-thiazole

• ChemBase ID: 814516
• Molecular Formular: C8H6F3N3S
• Molecular Mass: 233.2135496
• Monoisotopic Mass: 233.02345287
• SMILES: s1c(ncc1)c1n(nc(c1)C(F)(F)F)C
• Canonical SMILES: Cn1nc(cc1c1nccs1)C(F)(F)F
• InChI: InChI=1S/C8H6F3N3S/c1-14-5(7-12-2-3-15-7)4-6(13-14)8(9,10)11/h2-4H,1H3
• InChIKey: YRCSTRISYFLDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 223499-08-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.268215
• LogD (pH = 7.4): 2.2683668
• Log P: 2.2683687
• Molar Refractivity: 70.7506 cm^3
• Polarizability: 18.278933 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%