2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone

C14H22N4O4S — CID 95872537

IUPAC2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
SMILESCCS(=O)(=O)N1CCOC[C@H]1CC(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C14H22N4O4S/c1-2-23(20,21)18-5-6-22-10-12(18)7-14(19)17-4-3-13-11(9-17)8-15-16-13/h8,12H,2-7,9-10H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyJKJDOTXDUMZZCG-GFCCVEGCSA-N
MW342.42 g/mol
LogP-0.26
Rot. Bonds4

About 2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone

2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 95872537) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
PubChem CID95872537
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
SMILESCCS(=O)(=O)N1CCOC[C@H]1CC(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C14H22N4O4S/c1-2-23(20,21)18-5-6-22-10-12(18)7-14(19)17-4-3-13-11(9-17)8-15-16-13/h8,12H,2-7,9-10H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyJKJDOTXDUMZZCG-GFCCVEGCSA-N
XLogP-0.26
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone (CID 95872537) is 2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone is CCS(=O)(=O)N1CCOC[C@H]1CC(=O)N1CCc2[nH]ncc2C1.
What is the InChIKey of 2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone?
The InChIKey is JKJDOTXDUMZZCG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-2-23(20,21)18-5-6-22-10-12(18)7-14(19)17-4-3-13-11(9-17)8-15-16-13/h8,12H,2-7,9-10H2,1H3,(H,15,16)/t12-/m1/s1.
What are the key properties of 2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone?
2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 342.42 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 95872537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).