4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one

C19H22ClN3O6S — CID 11633895

IUPAC4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCS(=O)(=O)c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1OCC(=O)N1CCCC1
InChIInChI=1S/C19H22ClN3O6S/c1-3-30(27,28)14-7-6-12(17(25)13-10-21-22(2)19(13)26)16(20)18(14)29-11-15(24)23-8-4-5-9-23/h6-7,10,21H,3-5,8-9,11H2,1-2H3
InChIKeyNOKUJPLTBZIHNB-UHFFFAOYSA-N
MW455.92 g/mol
LogP1.39
Rot. Bonds7

About 4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 11633895) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is 4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID11633895
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC Name4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCS(=O)(=O)c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1OCC(=O)N1CCCC1
InChIInChI=1S/C19H22ClN3O6S/c1-3-30(27,28)14-7-6-12(17(25)13-10-21-22(2)19(13)26)16(20)18(14)29-11-15(24)23-8-4-5-9-23/h6-7,10,21H,3-5,8-9,11H2,1-2H3
InChIKeyNOKUJPLTBZIHNB-UHFFFAOYSA-N
XLogP1.39
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one (CID 11633895) is 4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one is CCS(=O)(=O)c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1OCC(=O)N1CCCC1.
What is the InChIKey of 4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is NOKUJPLTBZIHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c1-3-30(27,28)14-7-6-12(17(25)13-10-21-22(2)19(13)26)16(20)18(14)29-11-15(24)23-8-4-5-9-23/h6-7,10,21H,3-5,8-9,11H2,1-2H3.
What are the key properties of 4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 455.92 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 11633895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).