3-(4-chloro-1-methyl-1H-pyrazol-5-yl)propanoic acid

• ChemBase ID: 283670
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(n(ncc1Cl)C)CCC(=O)O
• Canonical SMILES: Cn1ncc(c1CCC(=O)O)Cl
• InChI: InChI=1S/C7H9ClN2O2/c1-10-6(2-3-7(11)12)5(8)4-9-10/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: ZHNILXQNUSZZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06808508
• PubChem SID: 180669201
• PubChem CID: 19622633

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.0889617
• LogD (pH = 7.4): -2.5072498
• Log P: 0.8515612
• Molar Refractivity: 55.7063 cm^3
• Polarizability: 16.970045 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5559177
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.594

Product Information

• Purity: 95%