2-(4-chloro-3-methyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 24920
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1(nc(c(c1)Cl)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1cc(c(n1)C)Cl)C
• InChI: InChI=1S/C7H9ClN2O2/c1-4-6(8)3-10(9-4)5(2)7(11)12/h3,5H,1-2H3,(H,11,12)
• InChIKey: SSLNORZCZMFOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-chloro-3-methylpyrazol-1-yl)propanoic acid
• Synonyms: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)propanoic acid; 2-(4-Chloro-3-methyl-1H-pyrazol-1-yl)-propanoic acid

Database IDs

• MDL Number: MFCD03419631
• PubChem SID: 160988227
• PubChem CID: 17020344

CALCULATED PROPERTIES

• Acid pKa: 3.2812595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0737841
• LogD (pH = 7.4): -2.2582502
• Log P: 0.9187941
• Molar Refractivity: 54.9362 cm^3
• Polarizability: 16.97063 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.245

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%