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

• ChemBase ID: 28559
• Molecular Formular: C8H11IN2O2
• Molecular Mass: 294.08961
• Monoisotopic Mass: 293.9865256
• SMILES: n1(nc(c(c1C)I)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(c(c1C)I)C
• InChI: InChI=1S/C8H11IN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
• InChIKey: CKKYOUULJSNVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09878862
• PubChem SID: 160991866
• PubChem CID: 25247186

CALCULATED PROPERTIES

• Acid pKa: 3.3414052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9068358
• LogD (pH = 7.4): -2.0703444
• Log P: 0.95193565
• Molar Refractivity: 68.8491 cm^3
• Polarizability: 22.111376 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false