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

• ChemBase ID: 86544
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(c(cc(n1)C(C)(C)C)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cc(nn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)
• InChIKey: IJXYLILRNVOJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-benzyl-5-tert-butylpyrazole-3-carboxylic acid
• Synonyms: 1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid; 1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 100957-85-5
• MDL Number: MFCD02090479
• PubChem SID: 162073660
• PubChem CID: 2744515

CALCULATED PROPERTIES

• Acid pKa: 3.2911794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4247795
• LogD (pH = 7.4): 0.20223223
• Log P: 3.6340697
• Molar Refractivity: 85.0016 cm^3
• Polarizability: 28.109257 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%