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

• ChemBase ID: 14966
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(cc([nH]n1)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C8H12N2O2/c1-8(2,3)6-4-5(7(11)12)9-10-6/h4H,1-3H3,(H,9,10)(H,11,12)
• InChIKey: RQRWZFJMPKHYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83405-71-4
• MDL Number: MFCD00462163
• PubChem SID: 160978273
• PubChem CID: 2068039

CALCULATED PROPERTIES

• Acid pKa: 3.5115263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21281189
• LogD (pH = 7.4): -1.5914896
• Log P: 1.7859204
• Molar Refractivity: 45.173 cm^3
• Polarizability: 16.799417 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Partition Coefficient: 1.637
• Hydrophobicity(logP): 2.133

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%