ethyl 5-amino-3-ethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 804442
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: [nH]1nc(c(c1N)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)c1c(CC)n[nH]c1N
• InChI: InChI=1S/C8H13N3O2/c1-3-5-6(7(9)11-10-5)8(12)13-4-2/h3-4H2,1-2H3,(H3,9,10,11)
• InChIKey: HQIVWLMIGLVBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-ethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-ethyl-2H-pyrazole-4-carboxylate
• Synonyms: ETHYL 5-AMINO-3-ETHYL-1H-PYRAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 79571-32-7

CALCULATED PROPERTIES

• Acid pKa: 8.674065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3767656
• LogD (pH = 7.4): 1.3580011
• Log P: 1.3799858
• Molar Refractivity: 49.6914 cm^3
• Polarizability: 18.197836 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%