ethyl 5-methyl-1-(3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 264759
• Molecular Formular: C16H16F3N3O4
• Molecular Mass: 371.3111496
• Monoisotopic Mass: 371.10929067
• SMILES: c1(c(n(nc1)c1cc(NC(=O)OCC(F)(F)F)ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1cccc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O4/c1-3-25-14(23)13-8-20-22(10(13)2)12-6-4-5-11(7-12)21-15(24)26-9-16(17,18)19/h4-8H,3,9H2,1-2H3,(H,21,24)
• InChIKey: WODAEJQWHIKPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1-(3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1-(3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-methyl-1-(3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD16547510
• PubChem SID: 164320669
• PubChem CID: 47002281

CALCULATED PROPERTIES

• Acid pKa: 12.912242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4309952
• LogD (pH = 7.4): 3.431007
• Log P: 3.4310083
• Molar Refractivity: 88.28 cm^3
• Polarizability: 32.285503 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.699

Product Information

• Purity: 95%