3-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114946
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: c1(cc(n[nH]1)c1cc(c(cc1)OCC)Cl)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1Cl)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H11ClN2O3/c1-2-18-11-4-3-7(5-8(11)13)9-6-10(12(16)17)15-14-9/h3-6H,2H2,1H3,(H,14,15)(H,16,17)
• InChIKey: FRBQAXIOOLBOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3-chloro-4-ethoxyphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11656444
• PubChem SID: 162099796
• PubChem CID: 3510947

CALCULATED PROPERTIES

• Acid pKa: 3.4911146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6863647
• LogD (pH = 7.4): -0.6879856
• Log P: 2.6912708
• Molar Refractivity: 67.6599 cm^3
• Polarizability: 26.689016 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.022

Product Information

• Purity: 95+%