4-iodo-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 24866
• Molecular Formular: C5H5IN2O2
• Molecular Mass: 252.00987
• Monoisotopic Mass: 251.93957541
• SMILES: c1(n(ncc1I)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1C(=O)O)I
• InChI: InChI=1S/C5H5IN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
• InChIKey: SZRMOKQNOJYMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-iodo-2-methylpyrazole-3-carboxylic acid
• Synonyms: 4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid; 5-Carboxy-4-iodo-1-methyl-1H-pyrazole; 4-Iodo-2-methyl-2H-pyrazole-3-carboxylic acid; 4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid 98%

Database IDs

• CAS Number: 75092-30-7
• MDL Number: MFCD00461121
• PubChem SID: 160988173
• PubChem CID: 673687

CALCULATED PROPERTIES

• Acid pKa: 3.186959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.383429
• LogD (pH = 7.4): -2.5403523
• Log P: 0.9076344
• Molar Refractivity: 55.4576 cm^3
• Polarizability: 16.836214 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-242°C
• Hydrophobicity(logP): 0.689

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%