methyl 4-iodo-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 797897
• Molecular Formular: C6H7IN2O2
• Molecular Mass: 266.03645
• Monoisotopic Mass: 265.95522547
• SMILES: n1(nc(c(c1)I)C(=O)OC)C
• Canonical SMILES: COC(=O)c1nn(cc1I)C
• InChI: InChI=1S/C6H7IN2O2/c1-9-3-4(7)5(8-9)6(10)11-2/h3H,1-2H3
• InChIKey: CGLLWUVTXPXZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodo-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-iodo-1-methylpyrazole-3-carboxylate
• Synonyms: methyl 4-iodo-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 75092-25-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5193776
• LogD (pH = 7.4): 1.5193776
• Log P: 1.5193776
• Molar Refractivity: 59.9772 cm^3
• Polarizability: 18.822561 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%