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

• ChemBase ID: 28306
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: S(=O)(=O)(c1c(nn(c1C)CC)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCn1nc(c(c1C)S(=O)(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C13H21N3O4S/c1-4-16-10(3)12(9(2)14-16)21(19,20)15-7-5-11(6-8-15)13(17)18/h11H,4-8H2,1-3H3,(H,17,18)
• InChIKey: IQLHRFVHVIEJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-ethyl-3,5-dimethylpyrazol-4-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-((1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine-4-carboxylic acid; 1-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl] piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06740539
• PubChem SID: 160991613
• PubChem CID: 7174608

CALCULATED PROPERTIES

• Acid pKa: 3.4834762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8135614
• LogD (pH = 7.4): -3.171205
• Log P: 0.042709857
• Molar Refractivity: 89.7844 cm^3
• Polarizability: 30.511333 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false