2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 122179
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: n1(nc(c(c1C)Cl)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C8H11ClN2O2/c1-4-7(9)5(2)11(10-4)6(3)8(12)13/h6H,1-3H3,(H,12,13)
• InChIKey: ZFBIVBZRAMXENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoic acid
• Synonyms: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04969783
• PubChem SID: 162216532
• PubChem CID: 16394833

CALCULATED PROPERTIES

• Acid pKa: 3.474529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6911582
• LogD (pH = 7.4): -2.016317
• Log P: 1.1200389
• Molar Refractivity: 60.0859 cm^3
• Polarizability: 18.712513 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%