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

C12H21N3O3S — CID 60924286

IUPAC4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one
SMILESCCCc1c(N)c(=O)n(C2(C)CCS(=O)(=O)C2)n1C
InChIInChI=1S/C12H21N3O3S/c1-4-5-9-10(13)11(16)15(14(9)3)12(2)6-7-19(17,18)8-12/h4-8,13H2,1-3H3
InChIKeyWSDLODFSYWLEGA-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.26
Rot. Bonds3

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

4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one (PubChem CID 60924286) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one
PubChem CID60924286
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one
SMILESCCCc1c(N)c(=O)n(C2(C)CCS(=O)(=O)C2)n1C
InChIInChI=1S/C12H21N3O3S/c1-4-5-9-10(13)11(16)15(14(9)3)12(2)6-7-19(17,18)8-12/h4-8,13H2,1-3H3
InChIKeyWSDLODFSYWLEGA-UHFFFAOYSA-N
XLogP0.26
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one?
The IUPAC name of 4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one (CID 60924286) is 4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one.
What is the SMILES notation for 4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one?
The canonical SMILES for 4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one is CCCc1c(N)c(=O)n(C2(C)CCS(=O)(=O)C2)n1C.
What is the InChIKey of 4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one?
The InChIKey is WSDLODFSYWLEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-4-5-9-10(13)11(16)15(14(9)3)12(2)6-7-19(17,18)8-12/h4-8,13H2,1-3H3.
What are the key properties of 4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one?
4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one has a molecular weight of 287.38 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one is sourced from PubChem (CID 60924286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).