ethyl 5-amino-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate

• ChemBase ID: 244455
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: c1(c([nH][nH]c1=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)[nH][nH]c1=O
• InChI: InChI=1S/C6H9N3O3/c1-2-12-6(11)3-4(7)8-9-5(3)10/h2H2,1H3,(H4,7,8,9,10)
• InChIKey: LGEKCYNMEUUUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-oxo-1,2-dihydropyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD06014354
• PubChem SID: 164300365
• PubChem CID: 1512233

CALCULATED PROPERTIES

• Acid pKa: 8.139484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9914632
• LogD (pH = 7.4): -1.055476
• Log P: -0.9847504
• Molar Refractivity: 60.1696 cm^3
• Polarizability: 15.22427 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.446

Product Information

• Purity: 95%