3-tert-butyl-5-iodo-1H-pyrazole

• ChemBase ID: 290355
• Molecular Formular: C7H11IN2
• Molecular Mass: 250.08011
• Monoisotopic Mass: 249.99669636
• SMILES: Ic1cc(C(C)(C)C)n[nH]1
• Canonical SMILES: CC(c1cc([nH]n1)I)(C)C
• InChI: InChI=1S/C7H11IN2/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H,9,10)
• InChIKey: QLPPZOPSXKIOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-iodo-1H-pyrazole
• IUPAC Traditional name: 3-tert-butyl-5-iodo-1H-pyrazole
• Synonyms: 3-(tert-Butyl)-5-iodo-1H-pyrazole

Database IDs

• CAS Number: 1218791-05-9
• PubChem SID: 180675886
• PubChem CID: 53216916

CALCULATED PROPERTIES

• Acid pKa: 13.2048645
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2570817
• LogD (pH = 7.4): 3.2573855
• Log P: 3.25739
• Molar Refractivity: 49.7007 cm^3
• Polarizability: 19.683804 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%