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

C11H19N3O3S — CID 54861474

IUPAC4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one
SMILESCCc1c(N)c(=O)n(C2(C)CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H19N3O3S/c1-4-8-9(12)10(15)14(13(8)3)11(2)5-6-18(16,17)7-11/h4-7,12H2,1-3H3
InChIKeyAELDHGAUKROKEN-UHFFFAOYSA-N
MW273.36 g/mol
LogP-0.13
Rot. Bonds2

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

4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one (PubChem CID 54861474) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one
PubChem CID54861474
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one
SMILESCCc1c(N)c(=O)n(C2(C)CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H19N3O3S/c1-4-8-9(12)10(15)14(13(8)3)11(2)5-6-18(16,17)7-11/h4-7,12H2,1-3H3
InChIKeyAELDHGAUKROKEN-UHFFFAOYSA-N
XLogP-0.13
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one?
The IUPAC name of 4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one (CID 54861474) is 4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one.
What is the SMILES notation for 4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one?
The canonical SMILES for 4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one is CCc1c(N)c(=O)n(C2(C)CCS(=O)(=O)C2)n1C.
What is the InChIKey of 4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one?
The InChIKey is AELDHGAUKROKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-4-8-9(12)10(15)14(13(8)3)11(2)5-6-18(16,17)7-11/h4-7,12H2,1-3H3.
What are the key properties of 4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one?
4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one has a molecular weight of 273.36 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one is sourced from PubChem (CID 54861474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).