3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one

C15H23N3O2S — CID 118794779

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(=O)c1c(C)nn(C(C)CC(=O)N2CCSCC2)c1C
InChIInChI=1S/C15H23N3O2S/c1-10(9-14(20)17-5-7-21-8-6-17)18-12(3)15(13(4)19)11(2)16-18/h10H,5-9H2,1-4H3
InChIKeyDYHPWVDSHRBMBI-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.23
Rot. Bonds4

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one (PubChem CID 118794779) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one
PubChem CID118794779
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(=O)c1c(C)nn(C(C)CC(=O)N2CCSCC2)c1C
InChIInChI=1S/C15H23N3O2S/c1-10(9-14(20)17-5-7-21-8-6-17)18-12(3)15(13(4)19)11(2)16-18/h10H,5-9H2,1-4H3
InChIKeyDYHPWVDSHRBMBI-UHFFFAOYSA-N
XLogP2.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one (CID 118794779) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one is CC(=O)c1c(C)nn(C(C)CC(=O)N2CCSCC2)c1C.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one?
The InChIKey is DYHPWVDSHRBMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10(9-14(20)17-5-7-21-8-6-17)18-12(3)15(13(4)19)11(2)16-18/h10H,5-9H2,1-4H3.
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one has a molecular weight of 309.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-thiomorpholin-4-ylbutan-1-one is sourced from PubChem (CID 118794779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).