methyl 5-iodo-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 289043
• Molecular Formular: C6H7IN2O2
• Molecular Mass: 266.03645
• Monoisotopic Mass: 265.95522547
• SMILES: O=C(c1nn(C)c(I)c1)OC
• Canonical SMILES: COC(=O)c1nn(c(c1)I)C
• InChI: InChI=1S/C6H7IN2O2/c1-9-5(7)3-4(8-9)6(10)11-2/h3H,1-2H3
• InChIKey: HYDPNCNQIISDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodo-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-iodo-1-methylpyrazole-3-carboxylate
• Synonyms: Methyl 5-iodo-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 1193244-87-9
• MDL Number: MFCD16660450
• PubChem SID: 180674574
• PubChem CID: 46835547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3592858
• LogD (pH = 7.4): 1.359286
• Log P: 1.359286
• Molar Refractivity: 58.2761 cm^3
• Polarizability: 18.875458 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%