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

• ChemBase ID: 117478
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: n1(nc(cc1N)c1ccc(cc1)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nn(c(c1)N)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H17N3O2S/c1-10-2-4-11(5-3-10)13-8-14(15)17(16-13)12-6-7-20(18,19)9-12/h2-5,8,12H,6-7,9,15H2,1H3
• InChIKey: HUMRIBYHMWHGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986932
• PubChem SID: 162102643
• PubChem CID: 43336853

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98480314
• LogD (pH = 7.4): 0.9880106
• Log P: 0.9880516
• Molar Refractivity: 89.2715 cm^3
• Polarizability: 31.786423 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.243

Product Information

• Purity: 95+%