1-(1,1-dioxo-1λ6-thiolan-3-yl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 115909
• Molecular Formular: C12H13N3O4S
• Molecular Mass: 295.31432
• Monoisotopic Mass: 295.06267691
• SMILES: c1(n(ncc1C(=O)O)C1CS(=O)(=O)CC1)n1cccc1
• Canonical SMILES: OC(=O)c1cnn(c1n1cccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H13N3O4S/c16-12(17)10-7-13-15(9-3-6-20(18,19)8-9)11(10)14-4-1-2-5-14/h1-2,4-5,7,9H,3,6,8H2,(H,16,17)
• InChIKey: NFCCVSKBOBXNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(pyrrol-1-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD17015109
• PubChem SID: 162100472
• PubChem CID: 52993096

CALCULATED PROPERTIES

• Acid pKa: 3.490399
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0220826
• LogD (pH = 7.4): -4.4381022
• Log P: -1.1650683
• Molar Refractivity: 91.7743 cm^3
• Polarizability: 27.724245 Å^3
• Polar Surface Area: 94.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.50753

Product Information

• Purity: 95%