1-(2,2-diethoxyethyl)-4-iodo-1H-pyrazole

• ChemBase ID: 59320
• Molecular Formular: C9H15IN2O2
• Molecular Mass: 310.13207
• Monoisotopic Mass: 310.01782573
• SMILES: n1n(cc(c1)I)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1ncc(c1)I)OCC
• InChI: InChI=1S/C9H15IN2O2/c1-3-13-9(14-4-2)7-12-6-8(10)5-11-12/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: QDBACASHPVZVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diethoxyethyl)-4-iodo-1H-pyrazole
• IUPAC Traditional name: 1-(2,2-diethoxyethyl)-4-iodopyrazole
• Synonyms: 1-(2,2-Diethoxyethyl)-4-iodo-1H-pyrazole

Database IDs

• MDL Number: MFCD18064624
• PubChem SID: 162064083
• PubChem CID: 51342216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.27557
• LogD (pH = 7.4): 2.275593
• Log P: 2.2755933
• Molar Refractivity: 74.6457 cm^3
• Polarizability: 24.784485 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false