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

• ChemBase ID: 287807
• Molecular Formular: C6H7IN2O2
• Molecular Mass: 266.03645
• Monoisotopic Mass: 265.95522547
• SMILES: O=C(c1c[nH]nc1I)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]nc1I
• InChI: InChI=1S/C6H7IN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)
• InChIKey: GCZGLIKEVZAURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-iodo-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-iodo-1H-pyrazole-4-carboxylate
• Synonyms: Ethyl 3-iodo-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 827316-43-8
• PubChem SID: 180673338
• PubChem CID: 45480481

CALCULATED PROPERTIES

• Acid pKa: 8.477587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5987927
• LogD (pH = 7.4): 1.5646315
• Log P: 1.5992469
• Molar Refractivity: 49.5899 cm^3
• Polarizability: 18.960644 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%