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

• ChemBase ID: 35071
• Molecular Formular: C12H19N3O4S
• Molecular Mass: 301.36196
• Monoisotopic Mass: 301.1096271
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C12H19N3O4S/c1-8-11(9(2)14(3)13-8)20(18,19)15-6-4-5-10(7-15)12(16)17/h10H,4-7H2,1-3H3,(H,16,17)
• InChIKey: CJYNCJMQAGDWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(trimethylpyrazol-4-ylsulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(1,3,5-Trimethyl-1H-pyrazol-4-yl)sulfonyl]-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12027233
• PubChem SID: 160998378
• PubChem CID: 20969410

CALCULATED PROPERTIES

• Acid pKa: 3.6256926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8727293
• LogD (pH = 7.4): -3.3255415
• Log P: -0.12632199
• Molar Refractivity: 84.8818 cm^3
• Polarizability: 28.689241 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