[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H20FN3O3S — CID 168675428

IUPAC[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCn1nc(C)c(CN2CC(CS(=O)(=O)F)CC2=O)c1C
InChIInChI=1S/C13H20FN3O3S/c1-4-17-10(3)12(9(2)15-17)7-16-6-11(5-13(16)18)8-21(14,19)20/h11H,4-8H2,1-3H3
InChIKeyGPXKUULJWGANSR-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.17
Rot. Bonds5

About [1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675428) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is [1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675428
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCn1nc(C)c(CN2CC(CS(=O)(=O)F)CC2=O)c1C
InChIInChI=1S/C13H20FN3O3S/c1-4-17-10(3)12(9(2)15-17)7-16-6-11(5-13(16)18)8-21(14,19)20/h11H,4-8H2,1-3H3
InChIKeyGPXKUULJWGANSR-UHFFFAOYSA-N
XLogP1.17
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butylsulfonyl-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 71970260
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]acetamide
CID 49066002
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-propan-2-ylsulfonylacetamide
CID 71974774
2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone
CID 86781550
1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethane-1-sulfonyl fluoride
CID 165486033
(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methanesulfonyl fluoride
CID 165521762
2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethane-1-sulfonyl fluoride
CID 165650051
2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]ethane-1-sulfonyl fluoride
CID 165711379
[1-[1-(1,5-Dimethylpyrazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674756
[5-Oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674757
[5-Oxo-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676036
[1-[(1,5-Dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676083

Frequently Asked Questions

What is the IUPAC name of [1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675428) is [1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CCn1nc(C)c(CN2CC(CS(=O)(=O)F)CC2=O)c1C.
What is the InChIKey of [1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is GPXKUULJWGANSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-4-17-10(3)12(9(2)15-17)7-16-6-11(5-13(16)18)8-21(14,19)20/h11H,4-8H2,1-3H3.
What are the key properties of [1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 317.39 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).