1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 122189
• Molecular Formular: C11H17N3O4S
• Molecular Mass: 287.33538
• Monoisotopic Mass: 287.09397704
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1C(C(=O)O)CCC1
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N1CCCC1C(=O)O)C
• InChI: InChI=1S/C11H17N3O4S/c1-3-13-7-10(8(2)12-13)19(17,18)14-6-4-5-9(14)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)
• InChIKey: NTROECCRLAXIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(1-ethyl-3-methylpyrazol-4-ylsulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-((1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 162216542
• PubChem CID: 16394835

CALCULATED PROPERTIES

• Acid pKa: 3.0862908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3583548
• LogD (pH = 7.4): -3.4270175
• Log P: -0.09301259
• Molar Refractivity: 79.6237 cm^3
• Polarizability: 26.941618 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true