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

• ChemBase ID: 117964
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1n(c(cc1C(=O)O)C(C)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)c1nn(c(c1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C14H16N2O2/c1-14(2,3)12-9-11(13(17)18)15-16(12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18)
• InChIKey: CBLDQVQVGAYZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00817564
• PubChem SID: 162089434
• PubChem CID: 611222

CALCULATED PROPERTIES

• Acid pKa: 3.1655614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2571173
• LogD (pH = 7.4): 0.11609788
• Log P: 3.567555
• Molar Refractivity: 69.8473 cm^3
• Polarizability: 27.025984 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.672
• Hydrophobicity(logP): 3.938

Product Information

• Purity: 95%; 95+%