1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole

C13H23N3O2S2 — CID 71997472

IUPAC1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole
SMILESCCn1nc(C)c(S(=O)(=O)N2CCC(CSC)C2)c1C
InChIInChI=1S/C13H23N3O2S2/c1-5-16-11(3)13(10(2)14-16)20(17,18)15-7-6-12(8-15)9-19-4/h12H,5-9H2,1-4H3
InChIKeyXBLDIPRNMOYQMI-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.89
Rot. Bonds5

About 1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole

1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole (PubChem CID 71997472) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole.

Molecular Properties

Compound Name1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole
PubChem CID71997472
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole
SMILESCCn1nc(C)c(S(=O)(=O)N2CCC(CSC)C2)c1C
InChIInChI=1S/C13H23N3O2S2/c1-5-16-11(3)13(10(2)14-16)20(17,18)15-7-6-12(8-15)9-19-4/h12H,5-9H2,1-4H3
InChIKeyXBLDIPRNMOYQMI-UHFFFAOYSA-N
XLogP1.89
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole?
The IUPAC name of 1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole (CID 71997472) is 1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole.
What is the SMILES notation for 1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole?
The canonical SMILES for 1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole is CCn1nc(C)c(S(=O)(=O)N2CCC(CSC)C2)c1C.
What is the InChIKey of 1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole?
The InChIKey is XBLDIPRNMOYQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-5-16-11(3)13(10(2)14-16)20(17,18)15-7-6-12(8-15)9-19-4/h12H,5-9H2,1-4H3.
What are the key properties of 1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole?
1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole has a molecular weight of 317.48 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole is sourced from PubChem (CID 71997472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).