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

• ChemBase ID: 238334
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C=O)(CC1)C
• Canonical SMILES: O=Cc1cnn(c1)C1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C9H12N2O3S/c1-9(2-3-15(13,14)7-9)11-5-8(6-12)4-10-11/h4-6H,2-3,7H2,1H3
• InChIKey: HWEXSLBZARXDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-(3-methyl-1,1-dioxo-1$l^{6}-thiolan-3-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD12768931
• PubChem SID: 164294244
• PubChem CID: 60923488

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.82574904
• LogD (pH = 7.4): -0.8257317
• Log P: -0.8257315
• Molar Refractivity: 66.7346 cm^3
• Polarizability: 21.783562 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -1.068

Product Information

• Purity: 95%