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

• ChemBase ID: 255768
• Molecular Formular: C13H12N2O5
• Molecular Mass: 276.24478
• Monoisotopic Mass: 276.07462149
• SMILES: n1(c(=O)cc([nH]1)CC(=O)OC)c1ccc(C(=O)O)cc1
• Canonical SMILES: COC(=O)Cc1[nH]n(c(=O)c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H12N2O5/c1-20-12(17)7-9-6-11(16)15(14-9)10-4-2-8(3-5-10)13(18)19/h2-6,14H,7H2,1H3,(H,18,19)
• InChIKey: LDQKGHZUWRHMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10666939
• PubChem SID: 164311678
• PubChem CID: 25312373

CALCULATED PROPERTIES

• Acid pKa: 4.089361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9866401
• LogD (pH = 7.4): -2.7609017
• Log P: 0.4385428
• Molar Refractivity: 80.1957 cm^3
• Polarizability: 25.951765 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.705

Product Information

• Purity: 95%