3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine

C11H20N4O4S2 — CID 102825851

IUPAC3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine
SMILESCN(C)c1nn(C2(C)CCS(=O)(=O)C2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C11H20N4O4S2/c1-11(5-6-21(18,19)7-11)15-9(12)8(20(4,16)17)10(13-15)14(2)3/h5-7,12H2,1-4H3
InChIKeyYZAQDUZWTHWBOF-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.53
Rot. Bonds3

About 3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine

3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine (PubChem CID 102825851) has the molecular formula C11H20N4O4S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine
PubChem CID102825851
Molecular FormulaC11H20N4O4S2
Molecular Weight336.44 g/mol
Exact Mass336.09
IUPAC Name3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine
SMILESCN(C)c1nn(C2(C)CCS(=O)(=O)C2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C11H20N4O4S2/c1-11(5-6-21(18,19)7-11)15-9(12)8(20(4,16)17)10(13-15)14(2)3/h5-7,12H2,1-4H3
InChIKeyYZAQDUZWTHWBOF-UHFFFAOYSA-N
XLogP-0.53
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine?
The IUPAC name of 3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine (CID 102825851) is 3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine is CN(C)c1nn(C2(C)CCS(=O)(=O)C2)c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine?
The InChIKey is YZAQDUZWTHWBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4S2/c1-11(5-6-21(18,19)7-11)15-9(12)8(20(4,16)17)10(13-15)14(2)3/h5-7,12H2,1-4H3.
What are the key properties of 3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine?
3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine has a molecular weight of 336.44 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine is sourced from PubChem (CID 102825851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).