1-(2-ethylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 284029
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1n(cc(c1C(=O)O)O)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C12H12N2O3/c1-2-8-5-3-4-6-9(8)14-7-10(15)11(13-14)12(16)17/h3-7,15H,2H2,1H3,(H,16,17)
• InChIKey: ARTCTQOJUBWBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-ethylphenyl)-4-hydroxypyrazole-3-carboxylic acid
• Synonyms: 1-(2-ethylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11101749
• PubChem SID: 180669560
• PubChem CID: 43133817

CALCULATED PROPERTIES

• Acid pKa: 2.8424013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8030266
• LogD (pH = 7.4): -0.08445174
• Log P: 3.4069223
• Molar Refractivity: 62.927 cm^3
• Polarizability: 23.966825 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.486

Product Information

• Purity: 95%