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

• ChemBase ID: 31282
• Molecular Formular: C11H17N3O4S
• Molecular Mass: 287.33538
• Monoisotopic Mass: 287.09397704
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(C(=O)O)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C11H17N3O4S/c1-2-13-8-10(6-12-13)19(17,18)14-5-3-4-9(7-14)11(15)16/h6,8-9H,2-5,7H2,1H3,(H,15,16)
• InChIKey: GOOBIKOWUWDCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-ethylpyrazol-4-ylsulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(1-Ethyl-1H-pyrazole-4-sulfonyl)-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07400410
• PubChem SID: 160994589
• PubChem CID: 6496748

CALCULATED PROPERTIES

• Acid pKa: 3.3267596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1177347
• LogD (pH = 7.4): -3.380123
• Log P: 0.040314835
• Molar Refractivity: 79.8892 cm^3
• Polarizability: 27.015852 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