3-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 283258
• Molecular Formular: C9H15N3O2S
• Molecular Mass: 229.2993
• Monoisotopic Mass: 229.08849774
• SMILES: n1(nc(c(c1C)N)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(c1N)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H15N3O2S/c1-6-9(10)7(2)12(11-6)8-3-4-15(13,14)5-8/h8H,3-5,10H2,1-2H3
• InChIKey: VPEGENXFGPYIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(4-amino-3,5-dimethylpyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-1$l^{6}-thiolane-1,1-dione; 1-(1,1-dioxidotetrahydro-3-thienyl)-3,5-dimethyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 1156111-10-2
• MDL Number: MFCD11058207
• PubChem SID: 180668789
• PubChem CID: 43420054

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3177228
• LogD (pH = 7.4): -1.3168166
• Log P: -1.316805
• Molar Refractivity: 69.954 cm^3
• Polarizability: 22.671951 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.674

Product Information

• Purity: 95%