[1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C12H18ClN3O3S — CID 168672528

IUPAC[1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCCC(C)n1nccc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H18ClN3O3S/c1-3-9(2)16-11(4-5-14-16)15-7-10(6-12(15)17)8-20(13,18)19/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyNMPMGFQVPABRLA-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.78
Rot. Bonds5

About [1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672528) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is [1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672528
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name[1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCCC(C)n1nccc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H18ClN3O3S/c1-3-9(2)16-11(4-5-14-16)15-7-10(6-12(15)17)8-20(13,18)19/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyNMPMGFQVPABRLA-UHFFFAOYSA-N
XLogP1.78
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672465
1-(2-butan-2-ylpyrazol-3-yl)-4-ethenylpyrrolidin-2-one
CID 168683601
[5-oxo-1-(2-phenylpyrazol-3-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674483
[1-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674485
[1-(2-ethylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680917
(1-butan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl chloride
CID 168672525
(5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674576
[5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168672716
4-(chloromethyl)-1-[2-(2-methylpropyl)pyrazol-3-yl]pyrrolidin-2-one
CID 168506976
[1-(6-methylpyridazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673487
(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674585
[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672650

Frequently Asked Questions

What is the IUPAC name of [1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168672528) is [1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is CCC(C)n1nccc1N1CC(CS(=O)(=O)Cl)CC1=O.
What is the InChIKey of [1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is NMPMGFQVPABRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-3-9(2)16-11(4-5-14-16)15-7-10(6-12(15)17)8-20(13,18)19/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of [1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).