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

• ChemBase ID: 249690
• Molecular Formular: C15H20ClN3O2
• Molecular Mass: 309.7912
• Monoisotopic Mass: 309.12440458
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(C(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)C(c1c(C)nn(c1C)c1ccccc1)N.Cl
• InChI: InChI=1S/C15H19N3O2.ClH/c1-4-20-15(19)14(16)13-10(2)17-18(11(13)3)12-8-6-5-7-9-12;/h5-9,14H,4,16H2,1-3H3;1H
• InChIKey: RPCPJJDQVKWZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07312878
• PubChem SID: 164305600
• PubChem CID: 16248759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8453846
• LogD (pH = 7.4): 1.6751114
• Log P: 1.7084059
• Molar Refractivity: 77.9819 cm^3
• Polarizability: 30.581146 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.798

Product Information

• Purity: 95%
• Salt Data: HCl