4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

C20H24ClF2N3O6S — CID 11352695

IUPAC4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(C(O)(CF)CF)C3)c2Cl)c1=O
InChIInChI=1S/C20H24ClF2N3O6S/c1-3-26-19(28)13(8-24-26)18(27)12-4-5-14(33(2,30)31)17(16(12)21)25-6-7-32-15(9-25)20(29,10-22)11-23/h4-5,8,15,24,29H,3,6-7,9-11H2,1-2H3
InChIKeyWSTZKPIXMRZCJR-UHFFFAOYSA-N
MW507.94 g/mol
LogP1.36
Rot. Bonds8

About 4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 11352695) has the molecular formula C20H24ClF2N3O6S and a molecular weight of 507.94 g/mol. Its IUPAC name is 4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID11352695
Molecular FormulaC20H24ClF2N3O6S
Molecular Weight507.94 g/mol
Exact Mass507.10
IUPAC Name4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(C(O)(CF)CF)C3)c2Cl)c1=O
InChIInChI=1S/C20H24ClF2N3O6S/c1-3-26-19(28)13(8-24-26)18(27)12-4-5-14(33(2,30)31)17(16(12)21)25-6-7-32-15(9-25)20(29,10-22)11-23/h4-5,8,15,24,29H,3,6-7,9-11H2,1-2H3
InChIKeyWSTZKPIXMRZCJR-UHFFFAOYSA-N
XLogP1.36
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.94
LogP ≤ 51.36
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-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 11352695) is 4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(C(O)(CF)CF)C3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is WSTZKPIXMRZCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N3O6S/c1-3-26-19(28)13(8-24-26)18(27)12-4-5-14(33(2,30)31)17(16(12)21)25-6-7-32-15(9-25)20(29,10-22)11-23/h4-5,8,15,24,29H,3,6-7,9-11H2,1-2H3.
What are the key properties of 4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-3-[2-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 507.94 g/mol, XLogP of 1.36, 8 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-(1,3-difluoro-2-hydroxypropan-2-yl)morpholin-4-yl]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11352695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).