2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid

C13H21N3O4S — CID 166298320

IUPAC2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N2CC(CC(=O)O)CC2(C)C)n(C)n1
InChIInChI=1S/C13H21N3O4S/c1-9-5-11(15(4)14-9)21(19,20)16-8-10(6-12(17)18)7-13(16,2)3/h5,10H,6-8H2,1-4H3,(H,17,18)
InChIKeyYXKQWQXARZOMIO-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.99
Rot. Bonds4

About 2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid

2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid (PubChem CID 166298320) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid
PubChem CID166298320
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N2CC(CC(=O)O)CC2(C)C)n(C)n1
InChIInChI=1S/C13H21N3O4S/c1-9-5-11(15(4)14-9)21(19,20)16-8-10(6-12(17)18)7-13(16,2)3/h5,10H,6-8H2,1-4H3,(H,17,18)
InChIKeyYXKQWQXARZOMIO-UHFFFAOYSA-N
XLogP0.99
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid (CID 166298320) is 2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid is Cc1cc(S(=O)(=O)N2CC(CC(=O)O)CC2(C)C)n(C)n1.
What is the InChIKey of 2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The InChIKey is YXKQWQXARZOMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9-5-11(15(4)14-9)21(19,20)16-8-10(6-12(17)18)7-13(16,2)3/h5,10H,6-8H2,1-4H3,(H,17,18).
What are the key properties of 2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid?
2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid has a molecular weight of 315.40 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 166298320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).