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

C11H19N3O3S — CID 43163599

IUPAC4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one
SMILESCCCc1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H19N3O3S/c1-3-4-9-10(12)11(15)14(13(9)2)8-5-6-18(16,17)7-8/h8H,3-7,12H2,1-2H3
InChIKeyDKQRSLWGTGNRGJ-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.08
Rot. Bonds3

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

4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one (PubChem CID 43163599) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one
PubChem CID43163599
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one
SMILESCCCc1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H19N3O3S/c1-3-4-9-10(12)11(15)14(13(9)2)8-5-6-18(16,17)7-8/h8H,3-7,12H2,1-2H3
InChIKeyDKQRSLWGTGNRGJ-UHFFFAOYSA-N
XLogP0.08
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.08
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)-1-methyl-5-propylpyrazol-3-one?
The IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one (CID 43163599) is 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one is CCCc1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C.
What is the InChIKey of 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one?
The InChIKey is DKQRSLWGTGNRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-3-4-9-10(12)11(15)14(13(9)2)8-5-6-18(16,17)7-8/h8H,3-7,12H2,1-2H3.
What are the key properties of 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one?
4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one has a molecular weight of 273.36 g/mol, XLogP of 0.08, 3 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)-1-methyl-5-propylpyrazol-3-one is sourced from PubChem (CID 43163599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).