3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)-4-methylbenzoic acid

• ChemBase ID: 31529
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(c(c(c(n1)C)CC)O)c1cc(C(=O)O)ccc1C
• Canonical SMILES: CCc1c(C)nn(c1O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C14H16N2O3/c1-4-11-9(3)15-16(13(11)17)12-7-10(14(18)19)6-5-8(12)2/h5-7,17H,4H2,1-3H3,(H,18,19)
• InChIKey: NRUQBVIWOQJLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(4-ethyl-5-hydroxy-3-methylpyrazol-1-yl)-4-methylbenzoic acid
• Synonyms: 3-(4-Ethyl-5-hydroxy-3-methyl-pyrazol-1-yl)-4-methyl-benzoic acid

Database IDs

• MDL Number: MFCD09871495
• PubChem SID: 160994836
• PubChem CID: 25793716

CALCULATED PROPERTIES

• Acid pKa: 4.15074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7242063
• LogD (pH = 7.4): -0.109836236
• Log P: 2.9245844
• Molar Refractivity: 72.185 cm^3
• Polarizability: 27.472843 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