4-(2-iodoethyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 91398
• Molecular Formular: C7H11IN2
• Molecular Mass: 250.08011
• Monoisotopic Mass: 249.99669636
• SMILES: [nH]1c(c(CCI)c(n1)C)C
• Canonical SMILES: ICCc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H11IN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
• InChIKey: HZTPPWBWEQKLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-iodoethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-(2-iodoethyl)-3,5-dimethyl-1H-pyrazole
• Synonyms: 3,5-Dimethyl-4-(2-iodoethyl)-1H-pyrazole

Database IDs

• CAS Number: 83467-29-2
• MDL Number: MFCD00459754
• PubChem SID: 162078097
• PubChem CID: 5116918

CALCULATED PROPERTIES

• Acid pKa: 16.32278
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0963378
• LogD (pH = 7.4): 2.0999908
• Log P: 2.1000376
• Molar Refractivity: 52.3407 cm^3
• Polarizability: 19.326283 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant