9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one

C13H20ClN5O3S — CID 56744470

IUPAC9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCC2(CC1)NCCNC2=O
InChIInChI=1S/C13H20ClN5O3S/c1-9-10(11(14)18(2)17-9)23(21,22)19-7-3-13(4-8-19)12(20)15-5-6-16-13/h16H,3-8H2,1-2H3,(H,15,20)
InChIKeyWOJACJQJKLUFRZ-UHFFFAOYSA-N
MW361.86 g/mol
LogP-0.38
Rot. Bonds2

About 9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one

9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56744470) has the molecular formula C13H20ClN5O3S and a molecular weight of 361.86 g/mol. Its IUPAC name is 9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56744470
Molecular FormulaC13H20ClN5O3S
Molecular Weight361.86 g/mol
Exact Mass361.10
IUPAC Name9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCC2(CC1)NCCNC2=O
InChIInChI=1S/C13H20ClN5O3S/c1-9-10(11(14)18(2)17-9)23(21,22)19-7-3-13(4-8-19)12(20)15-5-6-16-13/h16H,3-8H2,1-2H3,(H,15,20)
InChIKeyWOJACJQJKLUFRZ-UHFFFAOYSA-N
XLogP-0.38
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56744470) is 9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC2(CC1)NCCNC2=O.
What is the InChIKey of 9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is WOJACJQJKLUFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O3S/c1-9-10(11(14)18(2)17-9)23(21,22)19-7-3-13(4-8-19)12(20)15-5-6-16-13/h16H,3-8H2,1-2H3,(H,15,20).
What are the key properties of 9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 361.86 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56744470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).