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

• ChemBase ID: 122212
• Molecular Formular: C12H19N3O4S
• Molecular Mass: 301.36196
• Monoisotopic Mass: 301.1096271
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C12H19N3O4S/c1-3-15-9(2)11(8-13-15)20(18,19)14-6-4-10(5-7-14)12(16)17/h8,10H,3-7H2,1-2H3,(H,16,17)
• InChIKey: SFTHHJOKHDTDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216565
• PubChem CID: 7174602

CALCULATED PROPERTIES

• Acid pKa: 3.362592
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0415807
• LogD (pH = 7.4): -3.3286555
• Log P: 0.0839687
• Molar Refractivity: 85.1929 cm^3
• Polarizability: 28.763689 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true