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

• ChemBase ID: 264969
• Molecular Formular: C14H14N2O6
• Molecular Mass: 306.27076
• Monoisotopic Mass: 306.08518618
• SMILES: c1(c(c(=O)n([nH]1)c1ccc(C(=O)O)cc1)CCO)C(=O)OC
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(cc1)C(=O)O)C(=O)OC
• InChI: InChI=1S/C14H14N2O6/c1-22-14(21)11-10(6-7-17)12(18)16(15-11)9-4-2-8(3-5-9)13(19)20/h2-5,15,17H,6-7H2,1H3,(H,19,20)
• InChIKey: QIEOWDZGBORLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705686
• PubChem SID: 164320879
• PubChem CID: 47002335

CALCULATED PROPERTIES

• Acid pKa: 3.5666704
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3030517
• LogD (pH = 7.4): -4.114253
• Log P: 0.14268239
• Molar Refractivity: 86.5333 cm^3
• Polarizability: 28.455744 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -0.0040

Product Information

• Purity: 95%