3-tert-butyl-4-iodo-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 124725
• Molecular Formular: C8H11IN2O2
• Molecular Mass: 294.08961
• Monoisotopic Mass: 293.9865256
• SMILES: c1(c(c(n[nH]1)C(C)(C)C)I)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1I)C(C)(C)C
• InChI: InChI=1S/C8H11IN2O2/c1-8(2,3)6-4(9)5(7(12)13)10-11-6/h1-3H3,(H,10,11)(H,12,13)
• InChIKey: ZOPURIJHXKRHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-iodo-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-4-iodo-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(tert-butyl)-4-iodo-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162219078
• PubChem CID: 50877111

CALCULATED PROPERTIES

• Acid pKa: 3.4039843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62449855
• LogD (pH = 7.4): -0.68809026
• Log P: 2.714865
• Molar Refractivity: 58.5355 cm^3
• Polarizability: 22.16746 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true