methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 289918
• Molecular Formular: C6H7IN2O2
• Molecular Mass: 266.03645
• Monoisotopic Mass: 265.95522547
• SMILES: O=C(c1c(I)cnn1C)OC
• Canonical SMILES: COC(=O)c1c(I)cnn1C
• InChI: InChI=1S/C6H7IN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3
• InChIKey: OTYGSOJERQNQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-iodo-2-methylpyrazole-3-carboxylate
• Synonyms: Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 75092-26-1
• PubChem SID: 180675449
• PubChem CID: 673644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.253527
• LogD (pH = 7.4): 1.2535285
• Log P: 1.2535285
• Molar Refractivity: 60.2267 cm^3
• Polarizability: 18.819859 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%