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

• ChemBase ID: 233133
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: n1(c(c(c(n1)C)C=O)N1CCCCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=Cc1c(C)nn(c1N1CCCCC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H21N3O3S/c1-11-13(9-18)14(16-6-3-2-4-7-16)17(15-11)12-5-8-21(19,20)10-12/h9,12H,2-8,10H2,1H3
• InChIKey: ABIKYVMIVOUVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654993
• PubChem SID: 164289043
• PubChem CID: 3865565

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.06866329
• LogD (pH = 7.4): 0.07271115
• Log P: 0.072763
• Molar Refractivity: 92.5118 cm^3
• Polarizability: 31.289751 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%