4-[4-(ethoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 256287
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: c1(c(n(nc1)c1ccc(C(=O)O)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H14N2O4/c1-3-20-14(19)12-8-15-16(9(12)2)11-6-4-10(5-7-11)13(17)18/h4-8H,3H2,1-2H3,(H,17,18)
• InChIKey: VMHFVWNBYSYVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(ethoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[4-(ethoxycarbonyl)-5-methylpyrazol-1-yl]benzoic acid
• Synonyms: 4-[4-(ethoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD09043213
• PubChem SID: 164312197
• PubChem CID: 16770921

CALCULATED PROPERTIES

• Acid pKa: 4.569716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2989702
• LogD (pH = 7.4): -0.4753831
• Log P: 2.2764935
• Molar Refractivity: 73.5995 cm^3
• Polarizability: 27.793362 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.205

Product Information

• Purity: 95%