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

• ChemBase ID: 117477
• Molecular Formular: C13H14ClN3O2S
• Molecular Mass: 311.78716
• Monoisotopic Mass: 311.04952538
• SMILES: n1(nc(cc1N)c1ccc(cc1)Cl)C1CS(=O)(=O)CC1
• Canonical SMILES: Clc1ccc(cc1)c1nn(c(c1)N)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H14ClN3O2S/c14-10-3-1-9(2-4-10)12-7-13(15)17(16-12)11-5-6-20(18,19)8-11/h1-4,7,11H,5-6,8,15H2
• InChIKey: ZMUFSATWWRPCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986931
• PubChem SID: 162089406
• PubChem CID: 43336877

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0756977
• LogD (pH = 7.4): 1.0786372
• Log P: 1.0786749
• Molar Refractivity: 89.0351 cm^3
• Polarizability: 31.906496 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.537

Product Information

• Purity: 95+%