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

• ChemBase ID: 284675
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: S1(=O)(=O)CC(n2c(ccn2)N)CC1
• Canonical SMILES: Nc1ccnn1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H11N3O2S/c8-7-1-3-9-10(7)6-2-4-13(11,12)5-6/h1,3,6H,2,4-5,8H2
• InChIKey: OKFNYPHNSQGKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(5-aminopyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(5-amino-1H-pyrazol-1-yl)-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD11641433
• PubChem SID: 180670206
• PubChem CID: 43316766

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5618461
• LogD (pH = 7.4): -1.5584885
• Log P: -1.5584455
• Molar Refractivity: 59.4661 cm^3
• Polarizability: 19.169514 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -2.112

Product Information

• Purity: 95%