ethyl 2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)acetate

• ChemBase ID: 242600
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: n1(nc(cc1N)C(C)(C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C11H19N3O2/c1-5-16-10(15)7-14-9(12)6-8(13-14)11(2,3)4/h6H,5,7,12H2,1-4H3
• InChIKey: NKLKNVALGKYXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-amino-3-tert-butylpyrazol-1-yl)acetate
• Synonyms: ethyl 2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)acetate

Database IDs

• MDL Number: MFCD18307205
• PubChem SID: 164298510
• PubChem CID: 59345794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5621202
• LogD (pH = 7.4): 1.5729233
• Log P: 1.5730629
• Molar Refractivity: 72.8113 cm^3
• Polarizability: 23.706944 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.561

Product Information

• Purity: 95%