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

C11H19N3O4S2 — CID 104519673

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
SMILESCc1c(C(C)S(C)(=O)=O)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C11H19N3O4S2/c1-7-10(8(2)19(3,15)16)13-14(11(7)12)9-4-5-20(17,18)6-9/h8-9H,4-6,12H2,1-3H3
InChIKeyLYVSKGIHDFEEEX-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.24
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine (PubChem CID 104519673) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
PubChem CID104519673
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
SMILESCc1c(C(C)S(C)(=O)=O)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C11H19N3O4S2/c1-7-10(8(2)19(3,15)16)13-14(11(7)12)9-4-5-20(17,18)6-9/h8-9H,4-6,12H2,1-3H3
InChIKeyLYVSKGIHDFEEEX-UHFFFAOYSA-N
XLogP0.24
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519686
5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43159036
5-cyclopentyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43336829
3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine
CID 102825401
3-(1-cyclopropylethyl)-1-(1,1-dioxothiolan-3-yl)-4-ethylpyrazol-5-amine
CID 83154715
2-(1,1-dioxothiolan-3-yl)-4-ethyl-5-(2-methylpropyl)pyrazol-3-amine
CID 43670933
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
CID 43336845
3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine
CID 107001776
2-(1,1-dioxothiolan-3-yl)-5-[2-(furan-2-yl)ethyl]-4-methylpyrazol-3-amine
CID 43336832
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine
CID 63797071
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyridin-3-ylpyrazol-5-amine
CID 43336820

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine (CID 104519673) is 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine is Cc1c(C(C)S(C)(=O)=O)nn(C2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine?
The InChIKey is LYVSKGIHDFEEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c1-7-10(8(2)19(3,15)16)13-14(11(7)12)9-4-5-20(17,18)6-9/h8-9H,4-6,12H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine has a molecular weight of 321.42 g/mol, XLogP of 0.24, 3 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-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine is sourced from PubChem (CID 104519673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).