2-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 24878
• Molecular Formular: C7H9IN2O2
• Molecular Mass: 280.06303
• Monoisotopic Mass: 279.97087554
• SMILES: n1(nc(c(c1C)I)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)I)C
• InChI: InChI=1S/C7H9IN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
• InChIKey: QISLFXBZKHNZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-iodo-3,5-dimethylpyrazol-1-yl)acetic acid
• Synonyms: (4-Iodo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid; 2-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD01821345
• PubChem SID: 160988185
• PubChem CID: 19617512

CALCULATED PROPERTIES

• Acid pKa: 2.367238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5470265
• LogD (pH = 7.4): -2.3588965
• Log P: 0.49342796
• Molar Refractivity: 64.1497 cm^3
• Polarizability: 20.326496 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