5-cyclopropyl-1-(1,1-dioxo-1λ6-thiolan-3-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 19277
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: n1(nc(cc1C1CC1)C(=O)O)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)c1nn(c(c1)C1CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H14N2O4S/c14-11(15)9-5-10(7-1-2-7)13(12-9)8-3-4-18(16,17)6-8/h5,7-8H,1-4,6H2,(H,14,15)
• InChIKey: JZSBHNJDGWISEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrazole-3-carboxylic acid; 5-cyclopropyl-1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1-(1,1-dioxo-1λ^6-thiolan-3-yl)pyrazole-3-carboxylic acid; 5-cyclopropyl-1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)pyrazole-3-carboxylic acid
• Synonyms: 5-cyclopropyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazole-3-carboxylic acid; 5-Cyclopropyl-1-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08568559
• PubChem SID: 160982584
• PubChem CID: 16461946

CALCULATED PROPERTIES

• Acid pKa: 3.1729786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4565632
• LogD (pH = 7.4): -3.602456
• Log P: -0.15204664
• Molar Refractivity: 74.7397 cm^3
• Polarizability: 25.159487 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.461

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%