N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 803944
• Molecular Formular: C9H12F3N3O3
• Molecular Mass: 267.2050896
• Monoisotopic Mass: 267.08307592
• SMILES: [nH]1nc(cc1C(=O)NCC(OC)OC)C(F)(F)F
• Canonical SMILES: COC(CNC(=O)c1[nH]nc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C9H12F3N3O3/c1-17-7(18-2)4-13-8(16)5-3-6(15-14-5)9(10,11)12/h3,7H,4H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: SZSLZTYKXJBXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2,2-dimethoxyethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(TRIFLUOROMETHYL)-N-(2,2-DIMETHOXYETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE

Database IDs

• CAS Number: 877402-80-7

CALCULATED PROPERTIES

• Acid pKa: 8.364749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76679486
• LogD (pH = 7.4): 0.72380495
• Log P: 0.76737314
• Molar Refractivity: 56.0243 cm^3
• Polarizability: 20.30807 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%