methyl 2-[1-(3-chlorophenyl)-5-hydroxy-1H-pyrazol-3-yl]acetate

• ChemBase ID: 34229
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: n1(c(cc(n1)CC(=O)OC)O)c1cc(Cl)ccc1
• Canonical SMILES: COC(=O)Cc1nn(c(c1)O)c1cccc(c1)Cl
• InChI: InChI=1S/C12H11ClN2O3/c1-18-12(17)7-9-6-11(16)15(14-9)10-4-2-3-8(13)5-10/h2-6,16H,7H2,1H3
• InChIKey: IWSKVQSTFXCZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(3-chlorophenyl)-5-hydroxy-1H-pyrazol-3-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(3-chlorophenyl)-5-hydroxypyrazol-3-yl]acetate
• Synonyms: Methyl [1-(3-chlorophenyl)-5-hydroxy-1H-pyrazol-3-yl]acetate

Database IDs

• MDL Number: MFCD12027023
• PubChem SID: 160997536
• PubChem CID: 4962311

CALCULATED PROPERTIES

• Acid pKa: 6.5091004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5784023
• LogD (pH = 7.4): 1.7254478
• Log P: 2.6183274
• Molar Refractivity: 66.1634 cm^3
• Polarizability: 26.206995 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false