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

C11H19N3O3S — CID 43163600

IUPAC4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)c1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H19N3O3S/c1-7(2)10-9(12)11(15)14(13(10)3)8-4-5-18(16,17)6-8/h7-8H,4-6,12H2,1-3H3
InChIKeyXMTMTEMCVNYJBH-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.25
Rot. Bonds2

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

4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one (PubChem CID 43163600) 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-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one
PubChem CID43163600
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)c1c(N)c(=O)n(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H19N3O3S/c1-7(2)10-9(12)11(15)14(13(10)3)8-4-5-18(16,17)6-8/h7-8H,4-6,12H2,1-3H3
InChIKeyXMTMTEMCVNYJBH-UHFFFAOYSA-N
XLogP0.25
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 ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one
CID 61271829
4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one
CID 55188544
4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one
CID 103994824
4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 103994819
2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one
CID 66022906
1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine
CID 114419780
1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione
CID 117026380
4-amino-1-methyl-5-propan-2-yl-2-propylpyrazol-3-one
CID 61265328
3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine
CID 107001776
3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957144
1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
CID 79517072
8-(1,1-dioxothiolan-3-yl)-8-azabicyclo[3.2.1]octan-3-one
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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one (CID 43163600) is 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one is CC(C)c1c(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-propan-2-ylpyrazol-3-one?
The InChIKey is XMTMTEMCVNYJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-7(2)10-9(12)11(15)14(13(10)3)8-4-5-18(16,17)6-8/h7-8H,4-6,12H2,1-3H3.
What are the key properties of 4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one?
4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one has a molecular weight of 273.36 g/mol, XLogP of 0.25, 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)-1-methyl-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 43163600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).