4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one

C17H20ClN3O5S — CID 11177448

IUPAC4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCCOC3)c2Cl)c1=O
InChIInChI=1S/C17H20ClN3O5S/c1-3-21-17(23)12(9-19-21)16(22)11-5-6-13(27(2,24)25)15(14(11)18)20-7-4-8-26-10-20/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyPOJUECGGMOSEBO-UHFFFAOYSA-N
MW413.88 g/mol
LogP1.67
Rot. Bonds5

About 4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one

4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 11177448) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID11177448
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCCOC3)c2Cl)c1=O
InChIInChI=1S/C17H20ClN3O5S/c1-3-21-17(23)12(9-19-21)16(22)11-5-6-13(27(2,24)25)15(14(11)18)20-7-4-8-26-10-20/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyPOJUECGGMOSEBO-UHFFFAOYSA-N
XLogP1.67
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 51.67
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-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one (CID 11177448) is 4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCCOC3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is POJUECGGMOSEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c1-3-21-17(23)12(9-19-21)16(22)11-5-6-13(27(2,24)25)15(14(11)18)20-7-4-8-26-10-20/h5-6,9,19H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 413.88 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-methylsulfonyl-3-(1,3-oxazinan-3-yl)benzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11177448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).