3-iodo-1-methyl-1H-pyrazole

• ChemBase ID: 92620
• Molecular Formular: C4H5IN2
• Molecular Mass: 208.00037
• Monoisotopic Mass: 207.94974617
• SMILES: n1c(ccn1C)I
• Canonical SMILES: Cn1ccc(n1)I
• InChI: InChI=1S/C4H5IN2/c1-7-3-2-4(5)6-7/h2-3H,1H3
• InChIKey: SITJXRWLFQGWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-iodo-1-methylpyrazole
• Synonyms: 3-iodo-1-methyl-1H-pyrazole; 3-Iodo-1-methyl-1H-pyrazole 97%

Database IDs

• CAS Number: 92525-10-5
• MDL Number: MFCD08435890
• PubChem SID: 162079318
• PubChem CID: 13334057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3626329
• LogD (pH = 7.4): 1.3626379
• Log P: 1.362638
• Molar Refractivity: 48.032 cm^3
• Polarizability: 14.332616 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.473

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%