3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid

C12H19N3O4S — CID 79188745

IUPAC3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
SMILESCC1CN(S(=O)(=O)c2cnn(CCC(=O)O)c2)CC1C
InChIInChI=1S/C12H19N3O4S/c1-9-6-15(7-10(9)2)20(18,19)11-5-13-14(8-11)4-3-12(16)17/h5,8-10H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyBYWSHBMUFUDFMX-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.63
Rot. Bonds5

About 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid

3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid (PubChem CID 79188745) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
PubChem CID79188745
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
SMILESCC1CN(S(=O)(=O)c2cnn(CCC(=O)O)c2)CC1C
InChIInChI=1S/C12H19N3O4S/c1-9-6-15(7-10(9)2)20(18,19)11-5-13-14(8-11)4-3-12(16)17/h5,8-10H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyBYWSHBMUFUDFMX-UHFFFAOYSA-N
XLogP0.63
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid (CID 79188745) is 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid is CC1CN(S(=O)(=O)c2cnn(CCC(=O)O)c2)CC1C.
What is the InChIKey of 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid?
The InChIKey is BYWSHBMUFUDFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9-6-15(7-10(9)2)20(18,19)11-5-13-14(8-11)4-3-12(16)17/h5,8-10H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid?
3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid has a molecular weight of 301.37 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 79188745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).