ethyl 2-amino-2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}acetate hydrochloride

• ChemBase ID: 252623
• Molecular Formular: C16H19ClF3N3O2
• Molecular Mass: 377.7891696
• Monoisotopic Mass: 377.1117892
• SMILES: c1(c(n(nc1C)c1cc(C(F)(F)F)ccc1)C)C(C(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)C(c1c(C)nn(c1C)c1cccc(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C16H18F3N3O2.ClH/c1-4-24-15(23)14(20)13-9(2)21-22(10(13)3)12-7-5-6-11(8-12)16(17,18)19;/h5-8,14H,4,20H2,1-3H3;1H
• InChIKey: VOHGDXUFYBYGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}acetate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl}acetate hydrochloride
• Synonyms: ethyl amino{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}acetate hydrochloride

Database IDs

• MDL Number: MFCD08457599
• PubChem SID: 164308533
• PubChem CID: 16351482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7232419
• LogD (pH = 7.4): 2.5529606
• Log P: 2.5862544
• Molar Refractivity: 83.9556 cm^3
• Polarizability: 31.655369 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.032

Product Information

• Purity: 95%
• Salt Data: HCl