3-(4-iodo-3-methyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 24905
• Molecular Formular: C7H9IN2O2
• Molecular Mass: 280.06303
• Monoisotopic Mass: 279.97087554
• SMILES: n1n(cc(c1C)I)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cc(c(n1)C)I
• InChI: InChI=1S/C7H9IN2O2/c1-5-6(8)4-10(9-5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: AFDKEJQHIJNWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodo-3-methyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-Iodo-3-methyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD03419615
• PubChem SID: 160988212
• PubChem CID: 17024701

CALCULATED PROPERTIES

• Acid pKa: 3.1793478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2477503
• LogD (pH = 7.4): -2.2929032
• Log P: 0.78388315
• Molar Refractivity: 63.6994 cm^3
• Polarizability: 20.393206 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.189

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%