5-iodo-1-methyl-1H-pyrazole

• ChemBase ID: 68733
• Molecular Formular: C4H5IN2
• Molecular Mass: 208.00037
• Monoisotopic Mass: 207.94974617
• SMILES: n1(nccc1I)C
• Canonical SMILES: Cn1nccc1I
• InChI: InChI=1S/C4H5IN2/c1-7-4(5)2-3-6-7/h2-3H,1H3
• InChIKey: RJYWUQWCLZYCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-iodo-1-methylpyrazole
• Synonyms: 5-Iodo-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 34091-51-5
• MDL Number: MFCD11109327
• PubChem SID: 162034463
• PubChem CID: 13334065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3166469
• LogD (pH = 7.4): 1.3167028
• Log P: 1.3167036
• Molar Refractivity: 46.6228 cm^3
• Polarizability: 14.315013 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%