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

• ChemBase ID: 292625
• Molecular Formular: C5H5IN2O2
• Molecular Mass: 252.00987
• Monoisotopic Mass: 251.93957541
• SMILES: COC(=O)c1n[nH]cc1I
• Canonical SMILES: COC(=O)c1n[nH]cc1I
• InChI: InChI=1S/C5H5IN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
• InChIKey: ZRVNKQJWKJVSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136944-79-1
• PubChem SID: 180678156
• PubChem CID: 15126157

CALCULATED PROPERTIES

• Acid pKa: 9.366599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3956429
• LogD (pH = 7.4): 1.3910714
• Log P: 1.3957015
• Molar Refractivity: 44.7612 cm^3
• Polarizability: 17.118643 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%