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

• ChemBase ID: 73664
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n1c(cc(n1Cc1cccc(c1)C)C(=O)O)C(C)(C)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C16H20N2O2/c1-11-6-5-7-12(8-11)10-18-13(15(19)20)9-14(17-18)16(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)
• InChIKey: GLRZXTWTYLYWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-2-[(3-methylphenyl)methyl]pyrazole-3-carboxylic acid
• Synonyms: 3-tert-Butyl-1-(3-methylbenzyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD01571366
• PubChem SID: 162038583
• PubChem CID: 2735676

CALCULATED PROPERTIES

• Acid pKa: 3.2911792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9382002
• LogD (pH = 7.4): 0.7156535
• Log P: 4.147491
• Molar Refractivity: 90.0428 cm^3
• Polarizability: 29.872803 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-133°C

Safety Information

• Storage Warning: Irritant