1-ethyl-3-iodo-1H-pyrazole

• ChemBase ID: 291524
• Molecular Formular: C5H7IN2
• Molecular Mass: 222.02695
• Monoisotopic Mass: 221.96539623
• SMILES: Ic1nn(CC)cc1
• Canonical SMILES: CCn1ccc(n1)I
• InChI: InChI=1S/C5H7IN2/c1-2-8-4-3-5(6)7-8/h3-4H,2H2,1H3
• InChIKey: ZGIUXAGBPIWZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-iodo-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-3-iodopyrazole
• Synonyms: 1-Ethyl-3-iodo-1H-pyrazole

Database IDs

• CAS Number: 1202781-34-7
• MDL Number: MFCD12756564
• PubChem SID: 180677055
• PubChem CID: 50998944

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7194412
• LogD (pH = 7.4): 1.7194458
• Log P: 1.719446
• Molar Refractivity: 52.7806 cm^3
• Polarizability: 16.11412 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%