[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium

C11H20N3O2S+ — CID 7129303

IUPAC[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium
SMILESC[NH2+]Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C11H19N3O2S/c1-8-11(6-12-3)9(2)14(13-8)10-4-5-17(15,16)7-10/h10,12H,4-7H2,1-3H3/p+1/t10-/m0/s1
InChIKeyBYYKHXCNLUDEOJ-JTQLQIEISA-O
MW258.37 g/mol
LogP-0.45
Rot. Bonds3

About [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium

[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium (PubChem CID 7129303) has the molecular formula C11H20N3O2S+ and a molecular weight of 258.37 g/mol. Its IUPAC name is [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium.

Molecular Properties

Compound Name[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium
PubChem CID7129303
Molecular FormulaC11H20N3O2S+
Molecular Weight258.37 g/mol
Exact Mass258.13
IUPAC Name[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium
SMILESC[NH2+]Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C11H19N3O2S/c1-8-11(6-12-3)9(2)14(13-8)10-4-5-17(15,16)7-10/h10,12H,4-7H2,1-3H3/p+1/t10-/m0/s1
InChIKeyBYYKHXCNLUDEOJ-JTQLQIEISA-O
XLogP-0.45
TPSA68.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium?
The IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium (CID 7129303) is [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium.
What is the SMILES notation for [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium?
The canonical SMILES for [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium is C[NH2+]Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium?
The InChIKey is BYYKHXCNLUDEOJ-JTQLQIEISA-O. The full InChI is InChI=1S/C11H19N3O2S/c1-8-11(6-12-3)9(2)14(13-8)10-4-5-17(15,16)7-10/h10,12H,4-7H2,1-3H3/p+1/t10-/m0/s1.
What are the key properties of [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium?
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium has a molecular weight of 258.37 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylazanium is sourced from PubChem (CID 7129303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).