1-ethyl-4-iodo-5-methyl-1H-pyrazole

• ChemBase ID: 58188
• Molecular Formular: C6H9IN2
• Molecular Mass: 236.05353
• Monoisotopic Mass: 235.9810463
• SMILES: n1(c(c(cn1)I)C)CC
• Canonical SMILES: Cc1c(I)cnn1CC
• InChI: InChI=1S/C6H9IN2/c1-3-9-5(2)6(7)4-8-9/h4H,3H2,1-2H3
• InChIKey: RCIFRPWRVZPFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-iodo-5-methyl-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-4-iodo-5-methylpyrazole
• Synonyms: 1-Ethyl-4-iodo-5-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD15146434
• PubChem SID: 162062951
• PubChem CID: 46318304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.886335
• LogD (pH = 7.4): 1.8864186
• Log P: 1.8864197
• Molar Refractivity: 58.2222 cm^3
• Polarizability: 17.761187 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false