3-(4-iodo-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 58182
• Molecular Formular: C6H8IN3O
• Molecular Mass: 265.05169
• Monoisotopic Mass: 264.97120989
• SMILES: n1(cc(cn1)I)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(cn1)I
• InChI: InChI=1S/C6H8IN3O/c7-5-3-9-10(4-5)2-1-6(8)11/h3-4H,1-2H2,(H2,8,11)
• InChIKey: CQBGMDUOEZKOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodo-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: 3-(4-iodopyrazol-1-yl)propanamide
• Synonyms: 3-(4-Iodo-1H-pyrazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD15146430
• PubChem SID: 162062945
• PubChem CID: 46318301

CALCULATED PROPERTIES

• Acid pKa: 14.697016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.238078
• LogD (pH = 7.4): 0.23810348
• Log P: 0.23810378
• Molar Refractivity: 60.9301 cm^3
• Polarizability: 19.278727 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false