4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

C19H24ClN3O5S — CID 11189931

IUPAC4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCC1CN(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(CC)c3=O)c2Cl)CCO1
InChIInChI=1S/C19H24ClN3O5S/c1-4-12-11-22(8-9-28-12)17-15(29(3,26)27)7-6-13(16(17)20)18(24)14-10-21-23(5-2)19(14)25/h6-7,10,12,21H,4-5,8-9,11H2,1-3H3
InChIKeyZSNJMBMUQQYUGY-UHFFFAOYSA-N
MW441.94 g/mol
LogP2.10
Rot. Bonds6

About 4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 11189931) has the molecular formula C19H24ClN3O5S and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID11189931
Molecular FormulaC19H24ClN3O5S
Molecular Weight441.94 g/mol
Exact Mass441.11
IUPAC Name4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCC1CN(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(CC)c3=O)c2Cl)CCO1
InChIInChI=1S/C19H24ClN3O5S/c1-4-12-11-22(8-9-28-12)17-15(29(3,26)27)7-6-13(16(17)20)18(24)14-10-21-23(5-2)19(14)25/h6-7,10,12,21H,4-5,8-9,11H2,1-3H3
InChIKeyZSNJMBMUQQYUGY-UHFFFAOYSA-N
XLogP2.10
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 11189931) is 4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCC1CN(c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(CC)c3=O)c2Cl)CCO1.
What is the InChIKey of 4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is ZSNJMBMUQQYUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O5S/c1-4-12-11-22(8-9-28-12)17-15(29(3,26)27)7-6-13(16(17)20)18(24)14-10-21-23(5-2)19(14)25/h6-7,10,12,21H,4-5,8-9,11H2,1-3H3.
What are the key properties of 4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 441.94 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(2-ethylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11189931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).