2-[5-hydroxy-3-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 18261
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c(c(c(n1)C)CC(=O)O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1O)c1ccccc1C
• InChI: InChI=1S/C13H14N2O3/c1-8-5-3-4-6-11(8)15-13(18)10(7-12(16)17)9(2)14-15/h3-6,18H,7H2,1-2H3,(H,16,17)
• InChIKey: RYKGVARMTNLING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-hydroxy-3-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [5-hydroxy-3-methyl-1-(2-methylphenyl)pyrazol-4-yl]acetic acid
• Synonyms: (5-Hydroxy-3-methyl-1-o-tolyl-1H-pyrazol-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD08056153
• PubChem SID: 160981568
• PubChem CID: 6485775

CALCULATED PROPERTIES

• Acid pKa: 4.0801253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63542855
• LogD (pH = 7.4): -1.8426409
• Log P: 1.9645565
• Molar Refractivity: 66.5942 cm^3
• Polarizability: 25.734795 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false