ethyl 2-(4-iodo-1H-pyrazol-1-yl)acetate

• ChemBase ID: 58180
• Molecular Formular: C7H9IN2O2
• Molecular Mass: 280.06303
• Monoisotopic Mass: 279.97087554
• SMILES: n1(cc(cn1)I)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1cc(cn1)I
• InChI: InChI=1S/C7H9IN2O2/c1-2-12-7(11)5-10-4-6(8)3-9-10/h3-4H,2,5H2,1H3
• InChIKey: QDCVNLSNYLXDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-iodo-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-iodopyrazol-1-yl)acetate
• Synonyms: Ethyl (4-iodo-1H-pyrazol-1-yl)acetate

Database IDs

• MDL Number: MFCD11054036
• PubChem SID: 162062943
• PubChem CID: 46738002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3107147
• LogD (pH = 7.4): 1.3107355
• Log P: 1.3107357
• Molar Refractivity: 63.9262 cm^3
• Polarizability: 20.680117 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false