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

• ChemBase ID: 58181
• Molecular Formular: C5H6IN3O
• Molecular Mass: 251.02511
• Monoisotopic Mass: 250.95555983
• SMILES: n1(cc(cn1)I)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(cn1)I
• InChI: InChI=1S/C5H6IN3O/c6-4-1-8-9(2-4)3-5(7)10/h1-2H,3H2,(H2,7,10)
• InChIKey: WVYADYRFWCBASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146429
• PubChem SID: 162062944
• PubChem CID: 46318300

CALCULATED PROPERTIES

• Acid pKa: 14.200379
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0010695842
• LogD (pH = 7.4): 0.0010908379
• Log P: 0.0010910467
• Molar Refractivity: 56.2307 cm^3
• Polarizability: 17.499512 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