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

C18H22ClN3O5S — CID 11270293

IUPAC4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOCC3C)c2Cl)c1=O
InChIInChI=1S/C18H22ClN3O5S/c1-4-22-18(24)13(9-20-22)17(23)12-5-6-14(28(3,25)26)16(15(12)19)21-7-8-27-10-11(21)2/h5-6,9,11,20H,4,7-8,10H2,1-3H3
InChIKeyPPBACLUWNRVCKK-UHFFFAOYSA-N
MW427.91 g/mol
LogP1.71
Rot. Bonds5

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

4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 11270293) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is 4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID11270293
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC Name4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOCC3C)c2Cl)c1=O
InChIInChI=1S/C18H22ClN3O5S/c1-4-22-18(24)13(9-20-22)17(23)12-5-6-14(28(3,25)26)16(15(12)19)21-7-8-27-10-11(21)2/h5-6,9,11,20H,4,7-8,10H2,1-3H3
InChIKeyPPBACLUWNRVCKK-UHFFFAOYSA-N
XLogP1.71
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 51.71
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-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 11270293) is 4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOCC3C)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is PPBACLUWNRVCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O5S/c1-4-22-18(24)13(9-20-22)17(23)12-5-6-14(28(3,25)26)16(15(12)19)21-7-8-27-10-11(21)2/h5-6,9,11,20H,4,7-8,10H2,1-3H3.
What are the key properties of 4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 427.91 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(3-methylmorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11270293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).