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

• ChemBase ID: 246008
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(nn(c1)C)C(C)(C)C)C(=O)O
• Canonical SMILES: Cn1cc(c(n1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C9H14N2O2/c1-9(2,3)7-6(8(12)13)5-11(4)10-7/h5H,1-4H3,(H,12,13)
• InChIKey: JTQODPDZPJQEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-tert-butyl-1-methylpyrazole-4-carboxylic acid
• Synonyms: 3-tert-butyl-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11103105
• PubChem SID: 164301918
• PubChem CID: 33782562

CALCULATED PROPERTIES

• Acid pKa: 3.2506876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29123938
• LogD (pH = 7.4): -1.456459
• Log P: 1.8031138
• Molar Refractivity: 60.5115 cm^3
• Polarizability: 18.549831 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.557

Product Information

• Purity: 95%