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

• ChemBase ID: 309546
• Molecular Formular: C6H7IN2O2
• Molecular Mass: 266.03645
• Monoisotopic Mass: 265.95522547
• SMILES: n1(ncc(c1)I)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(cn1)I
• InChI: InChI=1S/C6H7IN2O2/c1-11-6(10)4-9-3-5(7)2-8-9/h2-3H,4H2,1H3
• InChIKey: JOZSDZHLLBZDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1175275-44-1
• MDL Number: MFCD18381928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9539068
• LogD (pH = 7.4): 0.95392746
• Log P: 0.9539277
• Molar Refractivity: 59.1776 cm^3
• Polarizability: 18.898441 Å^3
• Polar Surface Area: 44.12 Å^2