2-(4-iodo-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 58177
• Molecular Formular: C5H5IN2O2
• Molecular Mass: 252.00987
• Monoisotopic Mass: 251.93957541
• SMILES: n1(cc(cn1)I)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(cn1)I
• InChI: InChI=1S/C5H5IN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
• InChIKey: VYRSJDHAOMNMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodo-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-iodopyrazol-1-yl)acetic acid
• Synonyms: (4-Iodo-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD08558964
• PubChem SID: 162062940
• PubChem CID: 19576647

CALCULATED PROPERTIES

• Acid pKa: 2.4655278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1529236
• LogD (pH = 7.4): -2.7068903
• Log P: 0.5768305
• Molar Refractivity: 54.4085 cm^3
• Polarizability: 16.912954 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false