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

• ChemBase ID: 292959
• Molecular Formular: C5H5IN2O2
• Molecular Mass: 252.00987
• Monoisotopic Mass: 251.93957541
• SMILES: COC(=O)c1c[nH]nc1I
• Canonical SMILES: COC(=O)c1c[nH]nc1I
• InChI: InChI=1S/C5H5IN2O2/c1-10-5(9)3-2-7-8-4(3)6/h2H,1H3,(H,7,8)
• InChIKey: OAQLNZCSEWCVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1268684-41-8
• PubChem SID: 180678490
• PubChem CID: 67036139

CALCULATED PROPERTIES

• Acid pKa: 8.484775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2419922
• LogD (pH = 7.4): 1.2083696
• Log P: 1.2424389
• Molar Refractivity: 44.8413 cm^3
• Polarizability: 17.186834 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%