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

• ChemBase ID: 265675
• Molecular Formular: C14H14N2O6
• Molecular Mass: 306.27076
• Monoisotopic Mass: 306.08518618
• SMILES: C1(=NN(C(=O)C1CCO)c1cc(C(=O)O)ccc1)C(=O)OC
• Canonical SMILES: OCCC1C(=NN(C1=O)c1cccc(c1)C(=O)O)C(=O)OC
• InChI: InChI=1S/C14H14N2O6/c1-22-14(21)11-10(5-6-17)12(18)16(15-11)9-4-2-3-8(7-9)13(19)20/h2-4,7,10,17H,5-6H2,1H3,(H,19,20)
• InChIKey: WVVUOEBXRJPTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705822
• PubChem SID: 164321585
• PubChem CID: 47002482

CALCULATED PROPERTIES

• Acid pKa: 3.8690908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5615628
• LogD (pH = 7.4): -2.1588469
• Log P: 1.0739814
• Molar Refractivity: 74.4169 cm^3
• Polarizability: 28.296158 Å^3
• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%