2-(4-iodo-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 58184
• Molecular Formular: C6H8IN3O
• Molecular Mass: 265.05169
• Monoisotopic Mass: 264.97120989
• SMILES: n1(cc(cn1)I)C(C)C(=O)N
• Canonical SMILES: CC(n1cc(cn1)I)C(=O)N
• InChI: InChI=1S/C6H8IN3O/c1-4(6(8)11)10-3-5(7)2-9-10/h2-4H,1H3,(H2,8,11)
• InChIKey: PRVSVEZBFGSWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodo-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: 2-(4-iodopyrazol-1-yl)propanamide
• Synonyms: 2-(4-Iodo-1H-pyrazol-1-yl)propanamide

Database IDs

• CAS Number: 1215295-81-0
• MDL Number: MFCD14702920
• PubChem SID: 162062947
• PubChem CID: 46318303

CALCULATED PROPERTIES

• Acid pKa: 14.318487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56983525
• LogD (pH = 7.4): 0.5698551
• Log P: 0.5698553
• Molar Refractivity: 60.7246 cm^3
• Polarizability: 19.278227 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false