5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 40226
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: c1(c(c(nn1C)C)C(=O)O)Oc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Oc1n(C)nc(c1C(=O)O)C
• InChI: InChI=1S/C12H11ClN2O3/c1-7-10(12(16)17)11(15(2)14-7)18-9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,16,17)
• InChIKey: GUZQYDFNVLHCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
• Synonyms: 5-(3-Chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01935959
• PubChem SID: 162044989
• PubChem CID: 2768675

CALCULATED PROPERTIES

• Acid pKa: 3.925061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78195566
• LogD (pH = 7.4): -0.82750404
• Log P: 2.3836818
• Molar Refractivity: 77.108 cm^3
• Polarizability: 25.282837 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%