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

• ChemBase ID: 42252
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1(c(=O)c(c([nH]1)C)CCO)c1cc(C(=O)O)ccc1
• Canonical SMILES: OCCc1c(C)[nH]n(c1=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-8-11(5-6-16)12(17)15(14-8)10-4-2-3-9(7-10)13(18)19/h2-4,7,14,16H,5-6H2,1H3,(H,18,19)
• InChIKey: ICIZSMZTAKEYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06659580
• PubChem SID: 162047015
• PubChem CID: 2764334

CALCULATED PROPERTIES

• Acid pKa: 3.8871832
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2813588
• LogD (pH = 7.4): -2.970034
• Log P: 0.3379012
• Molar Refractivity: 80.278 cm^3
• Polarizability: 25.746786 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 °C; 102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%