[1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H20FN3O3S — CID 168676113

IUPAC[1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1cc(C)n(CCCN2CC(CS(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C13H20FN3O3S/c1-10-6-11(2)17(15-10)5-3-4-16-8-12(7-13(16)18)9-21(14,19)20/h6,12H,3-5,7-9H2,1-2H3
InChIKeyUXAQQUNWPCJENM-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.04
Rot. Bonds6

About [1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676113) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is [1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676113
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name[1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1cc(C)n(CCCN2CC(CS(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C13H20FN3O3S/c1-10-6-11(2)17(15-10)5-3-4-16-8-12(7-13(16)18)9-21(14,19)20/h6,12H,3-5,7-9H2,1-2H3
InChIKeyUXAQQUNWPCJENM-UHFFFAOYSA-N
XLogP1.04
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676113) is [1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Cc1cc(C)n(CCCN2CC(CS(=O)(=O)F)CC2=O)n1.
What is the InChIKey of [1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is UXAQQUNWPCJENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-10-6-11(2)17(15-10)5-3-4-16-8-12(7-13(16)18)9-21(14,19)20/h6,12H,3-5,7-9H2,1-2H3.
What are the key properties of [1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 317.39 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).