4-iodo-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 12557
• Molecular Formular: C4H3IN2O2
• Molecular Mass: 237.98329
• Monoisotopic Mass: 237.92392535
• SMILES: c1(c(cn[nH]1)I)C(=O)O
• Canonical SMILES: OC(=O)c1c(I)cn[nH]1
• InChI: InChI=1S/C4H3IN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
• InChIKey: KFFNKBDXYFKEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-pyrazole-3-carboxylic acid; 4-iodo-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-iodo-1H-pyrazole-3-carboxylic acid; 4-iodo-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-iodo-1H-pyrazole-3-carboxylic acid; 4-Iodo-2H-pyrazole-3-carboxylic acid; 4-iodo-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 6647-93-4
• MDL Number: MFCD00465280; MFCD01459883
• PubChem SID: 160975864
• PubChem CID: 1205612

CALCULATED PROPERTIES

• Acid pKa: 3.4011202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.303701
• LogD (pH = 7.4): -2.6160905
• Log P: 0.7839583
• Molar Refractivity: 40.2416 cm^3
• Polarizability: 15.145686 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.039

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%