5-cyclopropyl-3-iodo-1H-pyrazole

• ChemBase ID: 291523
• Molecular Formular: C6H7IN2
• Molecular Mass: 234.03765
• Monoisotopic Mass: 233.96539623
• SMILES: Ic1n[nH]c(C2CC2)c1
• Canonical SMILES: Ic1cc([nH]n1)C1CC1
• InChI: InChI=1S/C6H7IN2/c7-6-3-5(8-9-6)4-1-2-4/h3-4H,1-2H2,(H,8,9)
• InChIKey: UENBHIUAGUROSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-3-iodo-1H-pyrazole
• IUPAC Traditional name: 3-cyclopropyl-5-iodo-2H-pyrazole
• Synonyms: 5-Cyclopropyl-3-iodo-1H-pyrazole

Database IDs

• CAS Number: 1218791-06-0
• MDL Number: MFCD13195723
• PubChem SID: 180677054
• PubChem CID: 53216917

CALCULATED PROPERTIES

• Acid pKa: 13.840955
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8622777
• LogD (pH = 7.4): 1.8622922
• Log P: 1.8622925
• Molar Refractivity: 45.1591 cm^3
• Polarizability: 17.223051 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%