methyl 3-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-3-oxopropanoate

• ChemBase ID: 62807
• Molecular Formular: C9H11ClN2O3
• Molecular Mass: 230.64824
• Monoisotopic Mass: 230.0458199
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1nn(cc1Cl)CC
• InChI: InChI=1S/C9H11ClN2O3/c1-3-12-5-6(10)9(11-12)7(13)4-8(14)15-2/h5H,3-4H2,1-2H3
• InChIKey: AMJLQPANUOPTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(4-chloro-1-ethylpyrazol-3-yl)-3-oxopropanoate
• Synonyms: 3-(4-Chloro-1-ethyl-1H-pyrazol-3-yl)-3-oxo-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143184
• PubChem SID: 162028546
• PubChem CID: 46949972

CALCULATED PROPERTIES

• Acid pKa: 9.101421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.34347
• LogD (pH = 7.4): 1.3350322
• Log P: 1.3435788
• Molar Refractivity: 65.6588 cm^3
• Polarizability: 20.99513 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false