ethyl 1-[4-(2-chloroacetamido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 95735
• Molecular Formular: C15H13ClF3N3O3
• Molecular Mass: 375.7302296
• Monoisotopic Mass: 375.05975363
• SMILES: n1(c2ccc(cc2)NC(=O)CCl)c(c(cn1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)NC(=O)CCl
• InChI: InChI=1S/C15H13ClF3N3O3/c1-2-25-14(24)11-8-20-22(13(11)15(17,18)19)10-5-3-9(4-6-10)21-12(23)7-16/h3-6,8H,2,7H2,1H3,(H,21,23)
• InChIKey: UPRNLESKMIAUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-(2-chloroacetamido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-[4-(2-chloroacetamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: ethyl 1-{4-[(2-chloroacetyl)amino]phenyl}-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD00174155
• PubChem SID: 162082384
• PubChem CID: 2780310

CALCULATED PROPERTIES

• Acid pKa: 14.369459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9922519
• LogD (pH = 7.4): 2.992253
• Log P: 2.992253
• Molar Refractivity: 86.661 cm^3
• Polarizability: 31.701122 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true