ethyl 5-amino-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 100294
• Molecular Formular: C13H12F3N3O3
• Molecular Mass: 315.2478896
• Monoisotopic Mass: 315.08307592
• SMILES: n1cc(c(n1c1ccc(cc1)OC(F)(F)F)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O3/c1-2-21-12(20)10-7-18-19(11(10)17)8-3-5-9(6-4-8)22-13(14,15)16/h3-7H,2,17H2,1H3
• InChIKey: ZUAXHCNKPJHCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
• Synonyms: Ethyl 5-amino-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD02752898
• PubChem SID: 162087770
• PubChem CID: 622933

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7607198
• LogD (pH = 7.4): 3.7608244
• Log P: 3.7608259
• Molar Refractivity: 68.2176 cm^3
• Polarizability: 26.75874 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant