3-iodo-1-propyl-1H-pyrazole

• ChemBase ID: 291527
• Molecular Formular: C6H9IN2
• Molecular Mass: 236.05353
• Monoisotopic Mass: 235.9810463
• SMILES: CCCn1nc(I)cc1
• Canonical SMILES: CCCn1ccc(n1)I
• InChI: InChI=1S/C6H9IN2/c1-2-4-9-5-3-6(7)8-9/h3,5H,2,4H2,1H3
• InChIKey: GKECSHRUAMABEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1-propyl-1H-pyrazole
• IUPAC Traditional name: 3-iodo-1-propylpyrazole
• Synonyms: 3-Iodo-1-propyl-1H-pyrazole

Database IDs

• CAS Number: 1334500-09-2
• MDL Number: MFCD20231488
• PubChem SID: 180677058
• PubChem CID: 54759104

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2419636
• LogD (pH = 7.4): 2.2419682
• Log P: 2.2419684
• Molar Refractivity: 57.3046 cm^3
• Polarizability: 17.90509 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%