8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one

C14H20N4O3S — CID 110223832

IUPAC8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
SMILESCCn1cc(S(=O)(=O)N2CCCC3(CC=CNC3=O)C2)cn1
InChIInChI=1S/C14H20N4O3S/c1-2-17-10-12(9-16-17)22(20,21)18-8-4-6-14(11-18)5-3-7-15-13(14)19/h3,7,9-10H,2,4-6,8,11H2,1H3,(H,15,19)
InChIKeyIMNHIIRKJSZGIU-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.71
Rot. Bonds3

About 8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one

8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one (PubChem CID 110223832) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one.

Molecular Properties

Compound Name8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
PubChem CID110223832
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
SMILESCCn1cc(S(=O)(=O)N2CCCC3(CC=CNC3=O)C2)cn1
InChIInChI=1S/C14H20N4O3S/c1-2-17-10-12(9-16-17)22(20,21)18-8-4-6-14(11-18)5-3-7-15-13(14)19/h3,7,9-10H,2,4-6,8,11H2,1H3,(H,15,19)
InChIKeyIMNHIIRKJSZGIU-UHFFFAOYSA-N
XLogP0.71
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
The IUPAC name of 8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one (CID 110223832) is 8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one.
What is the SMILES notation for 8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
The canonical SMILES for 8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one is CCn1cc(S(=O)(=O)N2CCCC3(CC=CNC3=O)C2)cn1.
What is the InChIKey of 8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
The InChIKey is IMNHIIRKJSZGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-2-17-10-12(9-16-17)22(20,21)18-8-4-6-14(11-18)5-3-7-15-13(14)19/h3,7,9-10H,2,4-6,8,11H2,1H3,(H,15,19).
What are the key properties of 8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one has a molecular weight of 324.41 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one is sourced from PubChem (CID 110223832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).