[5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride

C13H20FN3O3S — CID 168674757

IUPAC[5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1nn(C)c(C)c1C(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H20FN3O3S/c1-8-13(9(2)16(4)15-8)10(3)17-6-11(5-12(17)18)7-21(14,19)20/h10-11H,5-7H2,1-4H3
InChIKeyNZCYTCJUBXEZJZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.25
Rot. Bonds4

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

[5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674757) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is [5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674757
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name[5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1nn(C)c(C)c1C(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H20FN3O3S/c1-8-13(9(2)16(4)15-8)10(3)17-6-11(5-12(17)18)7-21(14,19)20/h10-11H,5-7H2,1-4H3
InChIKeyNZCYTCJUBXEZJZ-UHFFFAOYSA-N
XLogP1.25
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674757) is [5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride is Cc1nn(C)c(C)c1C(C)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is NZCYTCJUBXEZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-8-13(9(2)16(4)15-8)10(3)17-6-11(5-12(17)18)7-21(14,19)20/h10-11H,5-7H2,1-4H3.
What are the key properties of [5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 317.39 g/mol, XLogP of 1.25, 4 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]pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).