3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 77730
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: n1c(C(C)(C)C)cc(n1Cc1c(cc(cc1C)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(c1)C)Cn1nc(cc1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-11-7-12(2)14(13(3)8-11)10-20-15(17(21)22)9-16(19-20)18(4,5)6/h7-9H,10H2,1-6H3,(H,21,22)
• InChIKey: NJFBQPMGXYRKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-2-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
• Synonyms: 3-tert-Butyl-1-(2,4,6-trimethylbenzyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD01571369
• PubChem SID: 162042599
• PubChem CID: 2735699

CALCULATED PROPERTIES

• Acid pKa: 3.29116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.965031
• LogD (pH = 7.4): 1.7424936
• Log P: 5.1743336
• Molar Refractivity: 100.1252 cm^3
• Polarizability: 33.400738 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 182-184°C

Safety Information

• Storage Warning: Irritant