3,4-diiodo-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 24880
• Molecular Formular: C5H4I2N2O2
• Molecular Mass: 377.9064
• Monoisotopic Mass: 377.83622338
• SMILES: c1(c(c(nn1C)I)I)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)nc(c1I)I
• InChI: InChI=1S/C5H4I2N2O2/c1-9-3(5(10)11)2(6)4(7)8-9/h1H3,(H,10,11)
• InChIKey: PLAPCDYJGUXMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diiodo-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4,5-diiodo-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3,4-Diiodo-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00461370
• PubChem SID: 160988187
• PubChem CID: 3962169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44034
• LogD (pH = 7.4): -1.5821273
• Log P: 1.8691665
• Molar Refractivity: 68.5282 cm^3
• Polarizability: 22.534111 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.1656978

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false