1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase ID: 122347
• Molecular Formular: C12H19N3O4S
• Molecular Mass: 301.36196
• Monoisotopic Mass: 301.1096271
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CC(C(=O)O)CCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C12H19N3O4S/c1-3-15-9(2)11(7-13-15)20(18,19)14-6-4-5-10(8-14)12(16)17/h7,10H,3-6,8H2,1-2H3,(H,16,17)
• InChIKey: CAWIBQKNCMGPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-((1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 162216700
• PubChem CID: 16394882

CALCULATED PROPERTIES

• Acid pKa: 3.4463072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8051836
• LogD (pH = 7.4): -3.1513772
• Log P: 0.23987615
• Molar Refractivity: 85.0389 cm^3
• Polarizability: 28.763687 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true