3-[5-amino-3-(furan-2-yl)-1H-pyrazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 117475
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 267.30422
• Monoisotopic Mass: 267.06776229
• SMILES: n1(nc(cc1N)c1occc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Nc1cc(nn1C1CCS(=O)(=O)C1)c1ccco1
• InChI: InChI=1S/C11H13N3O3S/c12-11-6-9(10-2-1-4-17-10)13-14(11)8-3-5-18(15,16)7-8/h1-2,4,6,8H,3,5,7,12H2
• InChIKey: JGZHDTDRURPGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-amino-3-(furan-2-yl)-1H-pyrazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-amino-3-(furan-2-yl)pyrazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-furyl)-1H-pyrazol-5-amine; 1-(1,1-dioxidotetrahydrothien-3-yl)-3-(2-furyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08444663
• PubChem SID: 162102479
• PubChem CID: 16228126

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46533066
• LogD (pH = 7.4): -0.46512574
• Log P: -0.46512312
• Molar Refractivity: 76.6212 cm^3
• Polarizability: 26.940084 Å^3
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.69
• Hydrophobicity(logP): -0.628

Product Information

• Purity: 95%; 95+%