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

• ChemBase ID: 259474
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c(n(nc1)C(C)(C)C)CC)C(=O)O
• Canonical SMILES: CCc1c(cnn1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C10H16N2O2/c1-5-8-7(9(13)14)6-11-12(8)10(2,3)4/h6H,5H2,1-4H3,(H,13,14)
• InChIKey: NVUFDOWITAILGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-ethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid
• Synonyms: 1-tert-butyl-5-ethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11858063
• PubChem SID: 164315384
• PubChem CID: 39869100

CALCULATED PROPERTIES

• Acid pKa: 3.265163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40565315
• LogD (pH = 7.4): -1.6035261
• Log P: 1.8347322
• Molar Refractivity: 65.6969 cm^3
• Polarizability: 20.383354 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%