1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine

C12H21N3O4S2 — CID 104519686

IUPAC1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
SMILESCCc1c(C(C)S(C)(=O)=O)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C12H21N3O4S2/c1-4-10-11(8(2)20(3,16)17)14-15(12(10)13)9-5-6-21(18,19)7-9/h8-9H,4-7,13H2,1-3H3
InChIKeyCOGYIENINYHGDP-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.49
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine

1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine (PubChem CID 104519686) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
PubChem CID104519686
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
SMILESCCc1c(C(C)S(C)(=O)=O)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C12H21N3O4S2/c1-4-10-11(8(2)20(3,16)17)14-15(12(10)13)9-5-6-21(18,19)7-9/h8-9H,4-7,13H2,1-3H3
InChIKeyCOGYIENINYHGDP-UHFFFAOYSA-N
XLogP0.49
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-cyclopropylethyl)-1-(1,1-dioxothiolan-3-yl)-4-ethylpyrazol-5-amine
CID 83154715
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519673
2-(1,1-dioxothiolan-3-yl)-4-ethyl-5-(2-methylpropyl)pyrazol-3-amine
CID 43670933
2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine
CID 79406032
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(5-methylfuran-2-yl)pyrazol-5-amine
CID 43670909
3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine
CID 102825401
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-sulfonamide
CID 82698827
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43159036
3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine
CID 107001776
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792
5-cyclopentyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43336829

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine (CID 104519686) is 1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine is CCc1c(C(C)S(C)(=O)=O)nn(C2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine?
The InChIKey is COGYIENINYHGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-4-10-11(8(2)20(3,16)17)14-15(12(10)13)9-5-6-21(18,19)7-9/h8-9H,4-7,13H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine has a molecular weight of 335.45 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine is sourced from PubChem (CID 104519686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).