3-[3,5-dimethyl-4-(piperazin-1-yl)-1H-pyrazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 117850
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: n1(c(c(c(n1)C)N1CCNCC1)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(c1N1CCNCC1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H22N4O2S/c1-10-13(16-6-4-14-5-7-16)11(2)17(15-10)12-3-8-20(18,19)9-12/h12,14H,3-9H2,1-2H3
• InChIKey: JGUMVLQIMLRVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-4-(piperazin-1-yl)-1H-pyrazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3,5-dimethyl-4-(piperazin-1-yl)pyrazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-[1-(1,1-dioxidotetrahydro-3-thienyl)-3,5-dimethyl-1H-pyrazol-4-yl]piperazine

Database IDs

• MDL Number: MFCD16631838
• PubChem SID: 162089645
• PubChem CID: 49657916

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7850425
• LogD (pH = 7.4): -2.144955
• Log P: -0.9157635
• Molar Refractivity: 90.4376 cm^3
• Polarizability: 30.808245 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.06

Product Information

• Purity: 95+%