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

• ChemBase ID: 251345
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: c1(c(n(nc1C)Cc1ccccc1)C)C(C(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)C(c1c(C)nn(c1C)Cc1ccccc1)N.Cl
• InChI: InChI=1S/C16H21N3O2.ClH/c1-4-21-16(20)15(17)14-11(2)18-19(12(14)3)10-13-8-6-5-7-9-13;/h5-9,15H,4,10,17H2,1-3H3;1H
• InChIKey: GJZQWZMFAQDQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687261
• PubChem SID: 164307255
• PubChem CID: 16265349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88607424
• LogD (pH = 7.4): 1.7393564
• Log P: 1.7749206
• Molar Refractivity: 93.1362 cm^3
• Polarizability: 31.66507 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%
• Salt Data: HCl