3-{3,5-dimethyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 249659
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: n1(nc(c(c1C)CNC)C)C1CS(=O)(=O)CC1
• Canonical SMILES: CNCc1c(C)nn(c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H19N3O2S/c1-8-11(6-12-3)9(2)14(13-8)10-4-5-17(15,16)7-10/h10,12H,4-7H2,1-3H3
• InChIKey: BYYKHXCNLUDEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{3,5-dimethyl-4-[(methylamino)methyl]pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: N-{[1-(1,1-dioxidotetrahydrothien-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-N-methylamine

Database IDs

• MDL Number: MFCD07312589
• PubChem SID: 164305569
• PubChem CID: 4962570

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9607837
• LogD (pH = 7.4): -2.4780064
• Log P: -0.9295302
• Molar Refractivity: 78.5016 cm^3
• Polarizability: 26.70366 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -1.521

Product Information

• Purity: 95%