5-[5-(ethoxycarbonyl)-3-methyl-1H-pyrazol-1-yl]-2-methoxybenzoic acid

• ChemBase ID: 806465
• Molecular Formular: C15H16N2O5
• Molecular Mass: 304.29794
• Monoisotopic Mass: 304.10592162
• SMILES: c1(C(=O)O)c(ccc(c1)n1nc(cc1C(=O)OCC)C)OC
• Canonical SMILES: CCOC(=O)c1cc(nn1c1ccc(c(c1)C(=O)O)OC)C
• InChI: InChI=1S/C15H16N2O5/c1-4-22-15(20)12-7-9(2)16-17(12)10-5-6-13(21-3)11(8-10)14(18)19/h5-8H,4H2,1-3H3,(H,18,19)
• InChIKey: JRLVKJBUSKPFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(ethoxycarbonyl)-3-methyl-1H-pyrazol-1-yl]-2-methoxybenzoic acid
• IUPAC Traditional name: 5-[5-(ethoxycarbonyl)-3-methylpyrazol-1-yl]-2-methoxybenzoic acid
• Synonyms: 5-(5-(ETHOXYCARBONYL)-3-METHYL-1H-PYRAZOL-1-YL)-2-METHOXYBENZOIC ACID

Database IDs

• CAS Number: 637318-31-1

CALCULATED PROPERTIES

• Acid pKa: 3.5585985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.03361209
• LogD (pH = 7.4): -1.3869976
• Log P: 1.9706322
• Molar Refractivity: 79.382 cm^3
• Polarizability: 30.335844 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%