3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one

C25H28FN3O3S — CID 46042450

IUPAC3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
SMILESCCc1nn(-c2ccc(OC)cc2)c(Oc2ccccc2F)c1CCC(=O)N1CCSCC1
InChIInChI=1S/C25H28FN3O3S/c1-3-22-20(12-13-24(30)28-14-16-33-17-15-28)25(32-23-7-5-4-6-21(23)26)29(27-22)18-8-10-19(31-2)11-9-18/h4-11H,3,12-17H2,1-2H3
InChIKeyAGWCMYXJGHZMMS-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.88
Rot. Bonds8

About 3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one

3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 46042450) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
PubChem CID46042450
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC Name3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
SMILESCCc1nn(-c2ccc(OC)cc2)c(Oc2ccccc2F)c1CCC(=O)N1CCSCC1
InChIInChI=1S/C25H28FN3O3S/c1-3-22-20(12-13-24(30)28-14-16-33-17-15-28)25(32-23-7-5-4-6-21(23)26)29(27-22)18-8-10-19(31-2)11-9-18/h4-11H,3,12-17H2,1-2H3
InChIKeyAGWCMYXJGHZMMS-UHFFFAOYSA-N
XLogP4.88
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of 3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one (CID 46042450) is 3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one is CCc1nn(-c2ccc(OC)cc2)c(Oc2ccccc2F)c1CCC(=O)N1CCSCC1.
What is the InChIKey of 3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is AGWCMYXJGHZMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-3-22-20(12-13-24(30)28-14-16-33-17-15-28)25(32-23-7-5-4-6-21(23)26)29(27-22)18-8-10-19(31-2)11-9-18/h4-11H,3,12-17H2,1-2H3.
What are the key properties of 3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one?
3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 469.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-5-(2-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 46042450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).