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

• ChemBase ID: 292626
• Molecular Formular: C6H7IN2O2
• Molecular Mass: 266.03645
• Monoisotopic Mass: 265.95522547
• SMILES: CCOC(=O)c1c(I)cn[nH]1
• Canonical SMILES: CCOC(=O)c1c(I)cn[nH]1
• InChI: InChI=1S/C6H7IN2O2/c1-2-11-6(10)5-4(7)3-8-9-5/h3H,2H2,1H3,(H,8,9)
• InChIKey: MOURTQXAPIMDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-iodo-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-iodo-2H-pyrazole-3-carboxylate
• Synonyms: Ethyl 4-iodo-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 179692-08-1
• MDL Number: MFCD12923948
• PubChem SID: 180678157
• PubChem CID: 2828047

CALCULATED PROPERTIES

• Acid pKa: 7.3164725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4802436
• LogD (pH = 7.4): 1.1545442
• Log P: 1.4866604
• Molar Refractivity: 49.7593 cm^3
• Polarizability: 18.888597 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%