3-[4-(2-chloroacetyl)-3,5-dimethyl-1H-pyrazol-1-yl]-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 77433
• Molecular Formular: C11H15ClN2O3S
• Molecular Mass: 290.7664
• Monoisotopic Mass: 290.04919103
• SMILES: n1c(C)c(c(n1C1CS(=O)(=O)CC1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c(C)nn(c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H15ClN2O3S/c1-7-11(10(15)5-12)8(2)14(13-7)9-3-4-18(16,17)6-9/h9H,3-6H2,1-2H3
• InChIKey: VEQMDBFUBDADIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chloroacetyl)-3,5-dimethyl-1H-pyrazol-1-yl]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-[4-(2-chloroacetyl)-3,5-dimethylpyrazol-1-yl]-1$l^{6}-thiolane-1,1-dione
• Synonyms: 4-(Chloroacetyl)-3,5-dimethyl-1-(1,1-dioxotetrahydrothiophen-3-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD09863868
• PubChem SID: 162042305
• PubChem CID: 24220789

CALCULATED PROPERTIES

• Acid pKa: 14.599909
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.39342326
• LogD (pH = 7.4): -0.39289448
• Log P: -0.39288768
• Molar Refractivity: 80.4096 cm^3
• Polarizability: 27.180195 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant