1-tert-butyl-4-iodo-1H-pyrazole

• ChemBase ID: 238735
• Molecular Formular: C7H11IN2
• Molecular Mass: 250.08011
• Monoisotopic Mass: 249.99669636
• SMILES: n1(ncc(c1)I)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c1)I)(C)C
• InChI: InChI=1S/C7H11IN2/c1-7(2,3)10-5-6(8)4-9-10/h4-5H,1-3H3
• InChIKey: ZSBPKSWLKACLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-iodo-1H-pyrazole
• IUPAC Traditional name: 1-tert-butyl-4-iodopyrazole
• Synonyms: 1-tert-butyl-4-iodo-1H-pyrazole

Database IDs

• MDL Number: MFCD22378621
• PubChem SID: 164294645
• PubChem CID: 60136645

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.383987
• LogD (pH = 7.4): 2.3840096
• Log P: 2.38401
• Molar Refractivity: 62.1295 cm^3
• Polarizability: 19.626171 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%