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

• ChemBase ID: 17814
• Molecular Formular: C11H17N3O4S
• Molecular Mass: 287.33538
• Monoisotopic Mass: 287.09397704
• SMILES: c1(S(=O)(=O)N2CC(CCC2)C(=O)O)c(n(nc1)C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1cnn(c1C)C
• InChI: InChI=1S/C11H17N3O4S/c1-8-10(6-12-13(8)2)19(17,18)14-5-3-4-9(7-14)11(15)16/h6,9H,3-5,7H2,1-2H3,(H,15,16)
• InChIKey: SMRWURIGMCNZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971149
• PubChem SID: 160981121
• PubChem CID: 3164937

CALCULATED PROPERTIES

• Acid pKa: 3.5171595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0938125
• LogD (pH = 7.4): -3.4876604
• Log P: -0.116931796
• Molar Refractivity: 80.2903 cm^3
• Polarizability: 26.943682 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false