4-[3-(2-ethoxy-2-oxoethyl)-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 249253
• Molecular Formular: C14H14N2O5
• Molecular Mass: 290.27136
• Monoisotopic Mass: 290.09027156
• SMILES: n1(c(=O)cc([nH]1)CC(=O)OCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOC(=O)Cc1[nH]n(c(=O)c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H14N2O5/c1-2-21-13(18)8-10-7-12(17)16(15-10)11-5-3-9(4-6-11)14(19)20/h3-7,15H,2,8H2,1H3,(H,19,20)
• InChIKey: KUNPFEIAGGXAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-ethoxy-2-oxoethyl)-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[3-(2-ethoxy-2-oxoethyl)-5-oxo-2H-pyrazol-1-yl]benzoic acid
• Synonyms: 4-[3-(2-ethoxy-2-oxoethyl)-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD06655647
• PubChem SID: 164305163
• PubChem CID: 4962218

CALCULATED PROPERTIES

• Acid pKa: 4.089361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.62983215
• LogD (pH = 7.4): -2.4040945
• Log P: 0.7953508
• Molar Refractivity: 84.9443 cm^3
• Polarizability: 27.775059 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.234

Product Information

• Purity: 95%