ethyl 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 40861
• Molecular Formular: C11H10F3N3O2S
• Molecular Mass: 305.2762096
• Monoisotopic Mass: 305.04458224
• SMILES: n1n(c(cc1C)C(F)(F)F)c1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C11H10F3N3O2S/c1-3-19-9(18)7-5-20-10(15-7)17-8(11(12,13)14)4-6(2)16-17/h4-5H,3H2,1-2H3
• InChIKey: OPRXTZLQAZZRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD03305618
• PubChem SID: 162045624
• PubChem CID: 1472850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8773906
• LogD (pH = 7.4): 2.8774612
• Log P: 2.8774621
• Molar Refractivity: 65.946 cm^3
• Polarizability: 24.049952 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 110 °C; 109-110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%