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

• ChemBase ID: 258922
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(cn(nc1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C8H12N2O2/c1-8(2,3)10-5-6(4-9-10)7(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: UQRFFZHSJYVBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-tert-butylpyrazole-4-carboxylic acid
• Synonyms: 1-tert-butyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 950858-65-8
• MDL Number: MFCD09934934
• PubChem SID: 164314832
• PubChem CID: 24696291

CALCULATED PROPERTIES

• Acid pKa: 3.4256294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9555694
• LogD (pH = 7.4): -2.285053
• Log P: 1.1126485
• Molar Refractivity: 56.0232 cm^3
• Polarizability: 16.79732 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.639

Product Information

• Purity: 95%; 95+%