4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one

C10H17N3O3S — CID 43163601

IUPAC4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one
SMILESCCc1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C10H17N3O3S/c1-3-8-9(11)10(14)13(12(8)2)7-4-5-17(15,16)6-7/h7H,3-6,11H2,1-2H3
InChIKeyHGGLOKQYKFJBMI-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.31
Rot. Bonds2

About 4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one

4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one (PubChem CID 43163601) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one
PubChem CID43163601
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one
SMILESCCc1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C10H17N3O3S/c1-3-8-9(11)10(14)13(12(8)2)7-4-5-17(15,16)6-7/h7H,3-6,11H2,1-2H3
InChIKeyHGGLOKQYKFJBMI-UHFFFAOYSA-N
XLogP-0.31
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one?
The IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one (CID 43163601) is 4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one is CCc1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C.
What is the InChIKey of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one?
The InChIKey is HGGLOKQYKFJBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-3-8-9(11)10(14)13(12(8)2)7-4-5-17(15,16)6-7/h7H,3-6,11H2,1-2H3.
What are the key properties of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one?
4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one has a molecular weight of 259.33 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one is sourced from PubChem (CID 43163601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).