ethyl 5-amino-1-(1,1-dioxo-1λ6-thiolan-3-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 115377
• Molecular Formular: C10H15N3O4S
• Molecular Mass: 273.3088
• Monoisotopic Mass: 273.07832698
• SMILES: n1(c(c(cn1)C(=O)OCC)N)C1CS(=O)(=O)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1N)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H15N3O4S/c1-2-17-10(14)8-5-12-13(9(8)11)7-3-4-18(15,16)6-7/h5,7H,2-4,6,11H2,1H3
• InChIKey: PCEDSNDHNRHRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(1,1-dioxo-1λ^6-thiolan-3-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazole-4-carboxylate; ethyl 5-amino-1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD09854452
• PubChem SID: 162101309
• PubChem CID: 17599099

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5483832
• LogD (pH = 7.4): -0.54816335
• Log P: -0.54816055
• Molar Refractivity: 76.24 cm^3
• Polarizability: 25.513607 Å^3
• Polar Surface Area: 104.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.734
• Hydrophobicity(logP): -0.611

Product Information

• Purity: 95%; 95+%