1-tert-butyl-4-iodo-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 81101
• Molecular Formular: C9H15IN2
• Molecular Mass: 278.13327
• Monoisotopic Mass: 278.02799649
• SMILES: n1(nc(C)c(c1C)I)C(C)(C)C
• Canonical SMILES: Cc1nn(c(c1I)C)C(C)(C)C
• InChI: InChI=1S/C9H15IN2/c1-6-8(10)7(2)12(11-6)9(3,4)5/h1-5H3
• InChIKey: SFYXATYGVQJRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-iodo-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-tert-butyl-4-iodo-3,5-dimethylpyrazole
• Synonyms: 1-(tert-butyl)-4-iodo-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD00120290
• PubChem SID: 162068220
• PubChem CID: 2776935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7141886
• LogD (pH = 7.4): 2.714932
• Log P: 2.7149415
• Molar Refractivity: 71.8707 cm^3
• Polarizability: 23.09653 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true