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

C15H22N4O3S — CID 110223836

IUPAC8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
SMILESCCn1cc(S(=O)(=O)N2CCCC3(CC=CNC3=O)C2)c(C)n1
InChIInChI=1S/C15H22N4O3S/c1-3-18-10-13(12(2)17-18)23(21,22)19-9-5-7-15(11-19)6-4-8-16-14(15)20/h4,8,10H,3,5-7,9,11H2,1-2H3,(H,16,20)
InChIKeyJTKYEEIKRZQSME-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.02
Rot. Bonds3

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

8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one (PubChem CID 110223836) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one.

Molecular Properties

Compound Name8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
PubChem CID110223836
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
SMILESCCn1cc(S(=O)(=O)N2CCCC3(CC=CNC3=O)C2)c(C)n1
InChIInChI=1S/C15H22N4O3S/c1-3-18-10-13(12(2)17-18)23(21,22)19-9-5-7-15(11-19)6-4-8-16-14(15)20/h4,8,10H,3,5-7,9,11H2,1-2H3,(H,16,20)
InChIKeyJTKYEEIKRZQSME-UHFFFAOYSA-N
XLogP1.02
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
The IUPAC name of 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one (CID 110223836) is 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one.
What is the SMILES notation for 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
The canonical SMILES for 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one is CCn1cc(S(=O)(=O)N2CCCC3(CC=CNC3=O)C2)c(C)n1.
What is the InChIKey of 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
The InChIKey is JTKYEEIKRZQSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-3-18-10-13(12(2)17-18)23(21,22)19-9-5-7-15(11-19)6-4-8-16-14(15)20/h4,8,10H,3,5-7,9,11H2,1-2H3,(H,16,20).
What are the key properties of 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one has a molecular weight of 338.43 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one is sourced from PubChem (CID 110223836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).