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

• ChemBase ID: 58183
• Molecular Formular: C8H11IN2O2
• Molecular Mass: 294.08961
• Monoisotopic Mass: 293.9865256
• SMILES: n1(cc(cn1)I)C(C)C(=O)OCC
• Canonical SMILES: CC(n1cc(cn1)I)C(=O)OCC
• InChI: InChI=1S/C8H11IN2O2/c1-3-13-8(12)6(2)11-5-7(9)4-10-11/h4-6H,3H2,1-2H3
• InChIKey: GAUBIKKSYYOTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146431
• PubChem SID: 162062946
• PubChem CID: 46318302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8794804
• LogD (pH = 7.4): 1.8794997
• Log P: 1.8794999
• Molar Refractivity: 68.4201 cm^3
• Polarizability: 22.469019 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