3-tert-butyl-1-phenyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 42460
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(n(nc(c1)C(C)(C)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C14H16N2O2/c1-14(2,3)12-9-11(13(17)18)16(15-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18)
• InChIKey: JYAMNOJMPNSKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-phenyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-2-phenylpyrazole-3-carboxylic acid
• Synonyms: 3-(tert-Butyl)-1-phenyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 93045-47-7
• MDL Number: MFCD02646688
• PubChem SID: 162047223
• PubChem CID: 611223

CALCULATED PROPERTIES

• Acid pKa: 3.4462452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5183313
• LogD (pH = 7.4): 0.1751319
• Log P: 3.567555
• Molar Refractivity: 69.8473 cm^3
• Polarizability: 27.020962 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C; 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%