3,5-dimethyl 4-iodo-1H-pyrazole-3,5-dicarboxylate

• ChemBase ID: 43864
• Molecular Formular: C7H7IN2O4
• Molecular Mass: 310.04595
• Monoisotopic Mass: 309.94505471
• SMILES: c1(c(c(n[nH]1)C(=O)OC)I)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1I)C(=O)OC
• InChI: InChI=1S/C7H7IN2O4/c1-13-6(11)4-3(8)5(10-9-4)7(12)14-2/h1-2H3,(H,9,10)
• InChIKey: DZTBXBZXHKXCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl 4-iodo-1H-pyrazole-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl 4-iodo-1H-pyrazole-3,5-dicarboxylate
• Synonyms: 3,5-Bis(methoxycarbonyl)-4-iodo-1H-pyrazole; Dimethyl 4-iodo-1H-pyrazole-3,5-dicarboxylate

Database IDs

• CAS Number: 1027819-68-6
• MDL Number: MFCD08689740
• PubChem SID: 162048627
• PubChem CID: 18526162

CALCULATED PROPERTIES

• Acid pKa: 5.4804797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0192465
• LogD (pH = 7.4): -0.12390586
• Log P: 1.3191797
• Molar Refractivity: 56.664 cm^3
• Polarizability: 21.677929 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%