5-[(tert-butoxy)carbonyl]-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 270088
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(n(nc(c1)C(=O)O)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1cc(nn1c1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H16N2O4/c1-15(2,3)21-14(20)12-9-11(13(18)19)16-17(12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,18,19)
• InChIKey: QREINCAOUANJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(tert-butoxy)carbonyl]-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(tert-butoxycarbonyl)-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 5-[(tert-butoxy)carbonyl]-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD17167205
• PubChem SID: 164325998
• PubChem CID: 50986367

CALCULATED PROPERTIES

• Acid pKa: 3.1371846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7438464
• LogD (pH = 7.4): -0.37592185
• Log P: 3.0799353
• Molar Refractivity: 77.0123 cm^3
• Polarizability: 29.717373 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 3.441

Product Information

• Purity: 95%