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

C17H20ClN3O6S — CID 11293327

IUPAC4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(O)C3)c2Cl)c1=O
InChIInChI=1S/C17H20ClN3O6S/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/h4-5,8,13,19,22H,3,6-7,9H2,1-2H3
InChIKeyPQWYFAGCFDXQMP-UHFFFAOYSA-N
MW429.88 g/mol
LogP0.64
Rot. Bonds5

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

4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 11293327) has the molecular formula C17H20ClN3O6S and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID11293327
Molecular FormulaC17H20ClN3O6S
Molecular Weight429.88 g/mol
Exact Mass429.08
IUPAC Name4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(O)C3)c2Cl)c1=O
InChIInChI=1S/C17H20ClN3O6S/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/h4-5,8,13,19,22H,3,6-7,9H2,1-2H3
InChIKeyPQWYFAGCFDXQMP-UHFFFAOYSA-N
XLogP0.64
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 11293327) is 4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-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-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is PQWYFAGCFDXQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O6S/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/h4-5,8,13,19,22H,3,6-7,9H2,1-2H3.
What are the key properties of 4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 429.88 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(2-hydroxymorpholin-4-yl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11293327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).