7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one

C13H20N4O3S — CID 118739399

IUPAC7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC(=O)N(c3cnn(C)c3)C2)C1
InChIInChI=1S/C13H20N4O3S/c1-3-21(19,20)16-5-4-13(9-16)6-12(18)17(10-13)11-7-14-15(2)8-11/h7-8H,3-6,9-10H2,1-2H3
InChIKeyUIVFQNBIEYEXPY-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.20
Rot. Bonds3

About 7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one

7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 118739399) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID118739399
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC(=O)N(c3cnn(C)c3)C2)C1
InChIInChI=1S/C13H20N4O3S/c1-3-21(19,20)16-5-4-13(9-16)6-12(18)17(10-13)11-7-14-15(2)8-11/h7-8H,3-6,9-10H2,1-2H3
InChIKeyUIVFQNBIEYEXPY-UHFFFAOYSA-N
XLogP0.20
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of 7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one (CID 118739399) is 7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for 7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for 7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one is CCS(=O)(=O)N1CCC2(CC(=O)N(c3cnn(C)c3)C2)C1.
What is the InChIKey of 7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is UIVFQNBIEYEXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-21(19,20)16-5-4-13(9-16)6-12(18)17(10-13)11-7-14-15(2)8-11/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of 7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one?
7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 312.39 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 118739399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).