3-iodo-1,5-dimethyl-1H-pyrazole

• ChemBase ID: 235399
• Molecular Formular: C5H7IN2
• Molecular Mass: 222.02695
• Monoisotopic Mass: 221.96539623
• SMILES: n1n(c(cc1I)C)C
• Canonical SMILES: Ic1nn(c(c1)C)C
• InChI: InChI=1S/C5H7IN2/c1-4-3-5(6)7-8(4)2/h3H,1-2H3
• InChIKey: HTGYBABURKWGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 3-iodo-1,5-dimethylpyrazole
• Synonyms: 3-iodo-1,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD22369796
• PubChem SID: 164291309
• PubChem CID: 66509451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5621845
• LogD (pH = 7.4): 1.5621991
• Log P: 1.5621994
• Molar Refractivity: 53.1817 cm^3
• Polarizability: 16.045998 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%