4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one

C17H18ClN3O6S — CID 11258892

IUPAC4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(=O)C3)c2Cl)c1=O
InChIInChI=1S/C17H18ClN3O6S/c1-3-21-17(24)11(8-19-21)16(23)10-4-5-12(28(2,25)26)15(14(10)18)20-6-7-27-13(22)9-20/h4-5,8,19H,3,6-7,9H2,1-2H3
InChIKeyGVDMIWKPKQEIKS-UHFFFAOYSA-N
MW427.87 g/mol
LogP0.85
Rot. Bonds5

About 4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one

4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one (PubChem CID 11258892) has the molecular formula C17H18ClN3O6S and a molecular weight of 427.87 g/mol. Its IUPAC name is 4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one.

Molecular Properties

Compound Name4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one
PubChem CID11258892
Molecular FormulaC17H18ClN3O6S
Molecular Weight427.87 g/mol
Exact Mass427.06
IUPAC Name4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(=O)C3)c2Cl)c1=O
InChIInChI=1S/C17H18ClN3O6S/c1-3-21-17(24)11(8-19-21)16(23)10-4-5-12(28(2,25)26)15(14(10)18)20-6-7-27-13(22)9-20/h4-5,8,19H,3,6-7,9H2,1-2H3
InChIKeyGVDMIWKPKQEIKS-UHFFFAOYSA-N
XLogP0.85
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one?
The IUPAC name of 4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one (CID 11258892) is 4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one.
What is the SMILES notation for 4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one?
The canonical SMILES for 4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(=O)C3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one?
The InChIKey is GVDMIWKPKQEIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O6S/c1-3-21-17(24)11(8-19-21)16(23)10-4-5-12(28(2,25)26)15(14(10)18)20-6-7-27-13(22)9-20/h4-5,8,19H,3,6-7,9H2,1-2H3.
What are the key properties of 4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one?
4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one has a molecular weight of 427.87 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]morpholin-2-one is sourced from PubChem (CID 11258892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).