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

• ChemBase ID: 292731
• Molecular Formular: C4H5IN2
• Molecular Mass: 208.00037
• Monoisotopic Mass: 207.94974617
• SMILES: Cc1cc(I)n[nH]1
• Canonical SMILES: Ic1n[nH]c(c1)C
• InChI: InChI=1S/C4H5IN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)
• InChIKey: SOPCMQAOTNXTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-methyl-1H-pyrazole
• IUPAC Traditional name: 3-iodo-5-methyl-1H-pyrazole
• Synonyms: 3-Iodo-5-methyl-1H-pyrazole

Database IDs

• CAS Number: 93233-21-7
• PubChem SID: 180678262
• PubChem CID: 14573935

CALCULATED PROPERTIES

• Acid pKa: 14.071333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4385031
• LogD (pH = 7.4): 1.4385229
• Log P: 1.4385233
• Molar Refractivity: 37.9657 cm^3
• Polarizability: 14.334198 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%