[1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C13H20ClN3O3S — CID 168672465

IUPAC[1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC(C)C(C)n1nccc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C13H20ClN3O3S/c1-9(2)10(3)17-12(4-5-15-17)16-7-11(6-13(16)18)8-21(14,19)20/h4-5,9-11H,6-8H2,1-3H3
InChIKeyRRQJJRNHPJCOKZ-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.02
Rot. Bonds5

About [1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672465) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is [1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672465
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name[1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC(C)C(C)n1nccc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C13H20ClN3O3S/c1-9(2)10(3)17-12(4-5-15-17)16-7-11(6-13(16)18)8-21(14,19)20/h4-5,9-11H,6-8H2,1-3H3
InChIKeyRRQJJRNHPJCOKZ-UHFFFAOYSA-N
XLogP2.02
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-butan-2-ylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672528
4-(azidomethyl)-1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]pyrrolidin-2-one
CID 168655465
[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
(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
[1-(2-ethylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680917
4-(chloromethyl)-1-[2-(2-methylpropyl)pyrazol-3-yl]pyrrolidin-2-one
CID 168506976
[1-(2-methyl-1-pyridin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672467
(5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 168674585
[1-(6-methylpyridazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673487
[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672650

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168672465) is [1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is CC(C)C(C)n1nccc1N1CC(CS(=O)(=O)Cl)CC1=O.
What is the InChIKey of [1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is RRQJJRNHPJCOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-9(2)10(3)17-12(4-5-15-17)16-7-11(6-13(16)18)8-21(14,19)20/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of [1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).