ethyl 2-amino-2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetate hydrochloride

• ChemBase ID: 254369
• Molecular Formular: C15H19ClFN3O2
• Molecular Mass: 327.7816632
• Monoisotopic Mass: 327.11498276
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(C(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)C(c1c(C)nn(c1C)c1ccc(cc1)F)N.Cl
• InChI: InChI=1S/C15H18FN3O2.ClH/c1-4-21-15(20)14(17)13-9(2)18-19(10(13)3)12-7-5-11(16)6-8-12;/h5-8,14H,4,17H2,1-3H3;1H
• InChIKey: ZSBDLXZRHOJKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09834104
• PubChem SID: 164310279
• PubChem CID: 17541246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9880884
• LogD (pH = 7.4): 1.8178135
• Log P: 1.8511078
• Molar Refractivity: 78.1983 cm^3
• Polarizability: 30.248764 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.141

Product Information

• Purity: 95%
• Salt Data: HCl