5-iodo-1H-pyrazole

• ChemBase ID: 43318
• Molecular Formular: C3H3IN2
• Molecular Mass: 193.97379
• Monoisotopic Mass: 193.93409611
• SMILES: n1c(cc[nH]1)I
• Canonical SMILES: Ic1cc[nH]n1
• InChI: InChI=1S/C3H3IN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)
• InChIKey: RUKDVLFJSMVBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1H-pyrazole; 3-iodo-1H-pyrazole
• IUPAC Traditional name: 3-iodo-2H-pyrazole; 3-iodo-1H-pyrazole
• Synonyms: 5-Iodo-1H-pyrazole; 3-Iodo-1H-pyrazole

Database IDs

• CAS Number: 4522-35-4; 1007351-17-8
• MDL Number: MFCD01463487; MFCD12022324
• PubChem SID: 162048081
• PubChem CID: 1239830

CALCULATED PROPERTIES

• Acid pKa: 12.675514
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.281038
• LogD (pH = 7.4): 1.2811134
• Log P: 1.2811166
• Molar Refractivity: 31.4068 cm^3
• Polarizability: 12.61197 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 75 °C; 74-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%