1-ethyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 275949
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: C1(=NN(C(=O)C1)CC)C(=O)O
• Canonical SMILES: CCN1N=C(CC1=O)C(=O)O
• InChI: InChI=1S/C6H8N2O3/c1-2-8-5(9)3-4(7-8)6(10)11/h2-3H2,1H3,(H,10,11)
• InChIKey: IOGMIKDINGXSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD13174999
• PubChem SID: 164331859
• PubChem CID: 18339325

CALCULATED PROPERTIES

• Acid pKa: 2.9775624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2978375
• LogD (pH = 7.4): -3.2920523
• Log P: 0.18514428
• Molar Refractivity: 36.2584 cm^3
• Polarizability: 13.672906 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.129

Product Information

• Purity: 95%