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

• ChemBase ID: 114033
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: n1(c(cc(n1)C)N)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(c1)N)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H13N3O2S/c1-6-4-8(9)11(10-6)7-2-3-14(12,13)5-7/h4,7H,2-3,5,9H2,1H3
• InChIKey: JAHOJHPUWJXETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-3-methyl-1H-pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(5-amino-3-methylpyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-Dioxidotetrahydro-3-thienyl)-3-methyl-1H-pyrazol-5-amine; 3-(5-amino-3-methyl-1H-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide; 1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 27280-97-3
• MDL Number: MFCD05668167
• PubChem SID: 162099011
• PubChem CID: 2772275

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4522778
• LogD (pH = 7.4): -1.4274018
• Log P: -1.4270753
• Molar Refractivity: 64.0576 cm^3
• Polarizability: 20.91814 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Partition Coefficient: -0.717
• Hydrophobicity(logP): -1.843

Product Information

• Purity: 95%; 95+%