3-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 115913
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: n1(nc(cc1N)C(C)(C)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Nc1cc(nn1C1CCS(=O)(=O)C1)C(C)(C)C
• InChI: InChI=1S/C11H19N3O2S/c1-11(2,3)9-6-10(12)14(13-9)8-4-5-17(15,16)7-8/h6,8H,4-5,7,12H2,1-3H3
• InChIKey: WQFAYWXQQKDDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(5-amino-3-tert-butylpyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-tert-butyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazol-5-amine hydrocloride; 3-tert-butyl-1-(1,1-dioxidotetrahydrothien-3-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08444662
• PubChem SID: 162106997
• PubChem CID: 16227839

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36008072
• LogD (pH = 7.4): 0.37230307
• Log P: 0.37246114
• Molar Refractivity: 77.76 cm^3
• Polarizability: 26.404362 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Partition Coefficient: 0.484
• Hydrophobicity(logP): -0.516

Product Information

• Purity: 95%
• Salt Data: HCl