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

• ChemBase ID: 11573
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(n(nc(c1)C(C)(C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C9H14N2O2/c1-9(2,3)7-5-6(8(12)13)11(4)10-7/h5H,1-4H3,(H,12,13)
• InChIKey: SFSXXMXHJOSBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylic acid; 3-(tert-Butyl)-5-carboxy-1-methyl-1H-pyrazole; 3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 175277-11-9
• MDL Number: MFCD00173812
• PubChem SID: 160974880
• PubChem CID: 720529

CALCULATED PROPERTIES

• Acid pKa: 3.3006072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29391918
• LogD (pH = 7.4): -1.5210018
• Log P: 1.9095964
• Molar Refractivity: 60.389 cm^3
• Polarizability: 18.551762 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 151-154°C; 156 - 158 °C
• Partition Coefficient: 1.018
• Hydrophobicity(logP): 1.998

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%