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

• ChemBase ID: 237851
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)C(C)(C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1cc(c(n1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C15H18N2O2/c1-10-5-7-11(8-6-10)17-9-12(14(18)19)13(16-17)15(2,3)4/h5-9H,1-4H3,(H,18,19)
• InChIKey: CKVHHAOCCGQKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12462889
• PubChem SID: 164293761
• PubChem CID: 43324342

CALCULATED PROPERTIES

• Acid pKa: 3.209987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.872513
• LogD (pH = 7.4): 0.7134813
• Log P: 4.160975
• Molar Refractivity: 75.011 cm^3
• Polarizability: 28.782497 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 3.995

Product Information

• Purity: 95%