3-(4-ethoxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114953
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(cc(n[nH]1)c1cc(c(cc1)OCC)OC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1OC)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-3-19-11-5-4-8(6-12(11)18-2)9-7-10(13(16)17)15-14-9/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: SYYMQHFKXYIUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13704196
• PubChem SID: 162100095
• PubChem CID: 4450430

CALCULATED PROPERTIES

• Log P: 1.9295549
• Molar Refractivity: 69.3183 cm^3
• Polarizability: 27.30662 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.4909203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07537996
• LogD (pH = 7.4): -1.4497057

PROPERTIES

Physical Property

• Partition Coefficient: 2.13774

Product Information

• Purity: 95+%