3-tert-butyl-1-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 100220
• Molecular Formular: C15H17FN2O2
• Molecular Mass: 276.3060832
• Monoisotopic Mass: 276.12740601
• SMILES: n1c(cc(n1Cc1ccc(cc1)F)C(=O)O)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(cc1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C15H17FN2O2/c1-15(2,3)13-8-12(14(19)20)18(17-13)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H,19,20)
• InChIKey: DFFYYFSXOTVZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
• Synonyms: 3-tert-Butyl-1-(4-fluorobenzyl)-1H-pyrazole-5-carboxylic acid 97%

Database IDs

• MDL Number: MFCD01571368
• PubChem SID: 162086516
• PubChem CID: 2773447

CALCULATED PROPERTIES

• Acid pKa: 3.2911794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5674815
• LogD (pH = 7.4): 0.34493414
• Log P: 3.7767715
• Molar Refractivity: 85.218 cm^3
• Polarizability: 27.805027 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

• Storage Warning: Irritant