ethyl 3-(5-amino-1-ethyl-1H-pyrazol-4-yl)-3-oxopropanoate

• ChemBase ID: 810595
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: C(=O)(CC(=O)c1cnn(c1N)CC)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1cnn(c1N)CC
• InChI: InChI=1S/C10H15N3O3/c1-3-13-10(11)7(6-12-13)8(14)5-9(15)16-4-2/h6H,3-5,11H2,1-2H3
• InChIKey: BHSWFPVZHRICHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(5-amino-1-ethyl-1H-pyrazol-4-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(5-amino-1-ethylpyrazol-4-yl)-3-oxopropanoate
• Synonyms: 3-(5-AMINO-1-ETHYL-1H-PYRAZOL-4-YL)-3-OXO-PROPIONIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 10.268557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62031084
• LogD (pH = 7.4): 0.6202633
• Log P: 0.6208569
• Molar Refractivity: 69.9283 cm^3
• Polarizability: 21.987698 Å^3
• Polar Surface Area: 87.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%