3,5-dimethyl-1-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 123119
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: n1(nc(c(c1C)C=O)C)C1(CS(=O)(=O)CC1)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)C1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C11H16N2O3S/c1-8-10(6-14)9(2)13(12-8)11(3)4-5-17(15,16)7-11/h6H,4-5,7H2,1-3H3
• InChIKey: TWOVSIJLGVNGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3,5-dimethyl-1-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)pyrazole-4-carbaldehyde
• Synonyms: 3,5-dimethyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• PubChem SID: 162217472
• PubChem CID: 42648477

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4953745
• LogD (pH = 7.4): -0.49480724
• Log P: -0.4948
• Molar Refractivity: 76.4758 cm^3
• Polarizability: 25.285036 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true