5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride

C12H18FN3O3S — CID 168713161

IUPAC5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
SMILESCc1nn(C)c(C)c1C(C)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H18FN3O3S/c1-7-12(8(2)15(4)14-7)9(3)16-6-10(5-11(16)17)20(13,18)19/h9-10H,5-6H2,1-4H3
InChIKeyRRWHSIPLIYKRAL-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.00
Rot. Bonds3

About 5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride

5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride (PubChem CID 168713161) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
PubChem CID168713161
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
SMILESCc1nn(C)c(C)c1C(C)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H18FN3O3S/c1-7-12(8(2)15(4)14-7)9(3)16-6-10(5-11(16)17)20(13,18)19/h9-10H,5-6H2,1-4H3
InChIKeyRRWHSIPLIYKRAL-UHFFFAOYSA-N
XLogP1.00
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride (CID 168713161) is 5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride is Cc1nn(C)c(C)c1C(C)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride?
The InChIKey is RRWHSIPLIYKRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-7-12(8(2)15(4)14-7)9(3)16-6-10(5-11(16)17)20(13,18)19/h9-10H,5-6H2,1-4H3.
What are the key properties of 5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride?
5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride has a molecular weight of 303.36 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).