1-tert-butyl-3-(2-ethoxyphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282994
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(c(nn(c1)C(C)(C)C)c1c(OCC)cccc1)C(=O)O
• Canonical SMILES: CCOc1ccccc1c1nn(cc1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C16H20N2O3/c1-5-21-13-9-7-6-8-11(13)14-12(15(19)20)10-18(17-14)16(2,3)4/h6-10H,5H2,1-4H3,(H,19,20)
• InChIKey: MQCHBZADKCRWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13654235
• PubChem SID: 180668525
• PubChem CID: 43324391

CALCULATED PROPERTIES

• Acid pKa: 3.3659592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2205038
• LogD (pH = 7.4): -0.06746459
• Log P: 3.3448608
• Molar Refractivity: 91.9992 cm^3
• Polarizability: 32.06557 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%