ethyl 4-hydroxy-1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 257448
• Molecular Formular: C12H11N3O5
• Molecular Mass: 277.23284
• Monoisotopic Mass: 277.06987047
• SMILES: n1c(c(cn1c1ccc([N+](=O)[O-])cc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(cc1O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H11N3O5/c1-2-20-12(17)11-10(16)7-14(13-11)8-3-5-9(6-4-8)15(18)19/h3-7,16H,2H2,1H3
• InChIKey: YCORTVKYQADVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
• Synonyms: ethyl 4-hydroxy-1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD01917145
• PubChem SID: 164313358
• PubChem CID: 727572

CALCULATED PROPERTIES

• Acid pKa: 8.519825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8912191
• LogD (pH = 7.4): 2.8611567
• Log P: 2.8916185
• Molar Refractivity: 70.1272 cm^3
• Polarizability: 26.252504 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.288

Product Information

• Purity: 95%