1-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 263390
• Molecular Formular: C10H7N3O5
• Molecular Mass: 249.17968
• Monoisotopic Mass: 249.03857034
• SMILES: c1([nH]n(c(=O)c1)c1ccc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1[nH]c(cc1=O)C(=O)O
• InChI: InChI=1S/C10H7N3O5/c14-9-5-8(10(15)16)11-12(9)6-1-3-7(4-2-6)13(17)18/h1-5,11H,(H,15,16)
• InChIKey: IASSWUBTPXIYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrophenyl)-5-oxo-2H-pyrazole-3-carboxylic acid
• Synonyms: 1-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196061
• PubChem SID: 164319300
• PubChem CID: 21264861

CALCULATED PROPERTIES

• Acid pKa: 2.1269019
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.15807
• LogD (pH = 7.4): -2.288838
• Log P: 0.64241576
• Molar Refractivity: 70.9459 cm^3
• Polarizability: 21.655685 Å^3
• Polar Surface Area: 115.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.922

Product Information

• Purity: 95%