4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole

C18H25N3O2S — CID 56780686

IUPAC4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1C1CCCN1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H25N3O2S/c1-14-18(15(2)20(3)19-14)17-10-7-11-21(17)12-13-24(22,23)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-13H2,1-3H3
InChIKeyJVKXLGCOYVMWOM-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.65
Rot. Bonds5

About 4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole

4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole (PubChem CID 56780686) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
PubChem CID56780686
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1C1CCCN1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H25N3O2S/c1-14-18(15(2)20(3)19-14)17-10-7-11-21(17)12-13-24(22,23)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-13H2,1-3H3
InChIKeyJVKXLGCOYVMWOM-UHFFFAOYSA-N
XLogP2.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole (CID 56780686) is 4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1C1CCCN1CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole?
The InChIKey is JVKXLGCOYVMWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14-18(15(2)20(3)19-14)17-10-7-11-21(17)12-13-24(22,23)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-13H2,1-3H3.
What are the key properties of 4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole?
4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole has a molecular weight of 347.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]-1,3,5-trimethylpyrazole is sourced from PubChem (CID 56780686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).