1-tert-butyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 259177
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: n1(nc(cc1C(C)C)C(=O)O)C(C)(C)C
• Canonical SMILES: CC(c1cc(nn1C(C)(C)C)C(=O)O)C
• InChI: InChI=1S/C11H18N2O2/c1-7(2)9-6-8(10(14)15)12-13(9)11(3,4)5/h6-7H,1-5H3,(H,14,15)
• InChIKey: ICNOHADSZLWBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-tert-butyl-5-isopropylpyrazole-3-carboxylic acid
• Synonyms: 1-tert-butyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11857972
• PubChem SID: 164315087
• PubChem CID: 39869054

CALCULATED PROPERTIES

• Acid pKa: 3.1731677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28113326
• LogD (pH = 7.4): -0.8648373
• Log P: 2.5855553
• Molar Refractivity: 69.7965 cm^3
• Polarizability: 22.221813 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.836

Product Information

• Purity: 95%