[1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H19FN4O3S — CID 168675448

IUPAC[1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN(C)CCn1cc(N2CC(CS(=O)(=O)F)CC2=O)cn1
InChIInChI=1S/C12H19FN4O3S/c1-15(2)3-4-16-8-11(6-14-16)17-7-10(5-12(17)18)9-21(13,19)20/h6,8,10H,3-5,7,9H2,1-2H3
InChIKeyNKZLKIBYHIYEKM-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.10
Rot. Bonds6

About [1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675448) has the molecular formula C12H19FN4O3S and a molecular weight of 318.37 g/mol. Its IUPAC name is [1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675448
Molecular FormulaC12H19FN4O3S
Molecular Weight318.37 g/mol
Exact Mass318.12
IUPAC Name[1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN(C)CCn1cc(N2CC(CS(=O)(=O)F)CC2=O)cn1
InChIInChI=1S/C12H19FN4O3S/c1-15(2)3-4-16-8-11(6-14-16)17-7-10(5-12(17)18)9-21(13,19)20/h6,8,10H,3-5,7,9H2,1-2H3
InChIKeyNKZLKIBYHIYEKM-UHFFFAOYSA-N
XLogP0.10
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675448) is [1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CN(C)CCn1cc(N2CC(CS(=O)(=O)F)CC2=O)cn1.
What is the InChIKey of [1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is NKZLKIBYHIYEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O3S/c1-15(2)3-4-16-8-11(6-14-16)17-7-10(5-12(17)18)9-21(13,19)20/h6,8,10H,3-5,7,9H2,1-2H3.
What are the key properties of [1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 318.37 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).