1-tert-butyl-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 51305
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(n(nc1)C(C)(C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)C(C)(C)C
• InChI: InChI=1S/C9H14N2O2/c1-6-7(8(12)13)5-10-11(6)9(2,3)4/h5H,1-4H3,(H,12,13)
• InChIKey: OTFVOPYELVXHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-tert-butyl-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-tert-butyl-5-methyl-1H-pyrazole-4-carboxylic acid; 1-(tert-Butyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 288251-51-4
• MDL Number: MFCD11810587
• PubChem SID: 162056068
• PubChem CID: 22227903

CALCULATED PROPERTIES

• Acid pKa: 3.2727492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92352474
• LogD (pH = 7.4): -2.1251073
• Log P: 1.3122097
• Molar Refractivity: 61.1729 cm^3
• Polarizability: 18.552029 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 133 °C; 132 - 134°C; 132-133°C
• Hydrophobicity(logP): 1.57

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%