5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine

C11H20N4O2S — CID 66018561

IUPAC5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(NC2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C11H20N4O2S/c1-7(2)10-9(12)11(15(3)14-10)13-8-4-5-18(16,17)6-8/h7-8,13H,4-6,12H2,1-3H3
InChIKeyPXWRDFXHNBJBSX-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.72
Rot. Bonds3

About 5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine

5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine (PubChem CID 66018561) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
PubChem CID66018561
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(NC2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C11H20N4O2S/c1-7(2)10-9(12)11(15(3)14-10)13-8-4-5-18(16,17)6-8/h7-8,13H,4-6,12H2,1-3H3
InChIKeyPXWRDFXHNBJBSX-UHFFFAOYSA-N
XLogP0.72
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
CID 66018202
5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propylpyrazole-4,5-diamine
CID 66018055
1-methyl-5-N-(2-methyloxan-4-yl)-3-propan-2-ylpyrazole-4,5-diamine
CID 114107267
5-N-(3-ethylcyclohexyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
CID 66012146
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 47271585
5-N-(1,1-dioxothiolan-3-yl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66011811
1-methyl-5-N,3-di(propan-2-yl)pyrazole-4,5-diamine
CID 66017780
3-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-1-methylpyrrolidine-2,5-dione
CID 66011176
5-N-(cyclopropylmethyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
CID 66018365
5-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
CID 66017249
5-N-(3-ethyl-2-methylcyclopentyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
CID 66012536
N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013301

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine (CID 66018561) is 5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine is CC(C)c1nn(C)c(NC2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is PXWRDFXHNBJBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-7(2)10-9(12)11(15(3)14-10)13-8-4-5-18(16,17)6-8/h7-8,13H,4-6,12H2,1-3H3.
What are the key properties of 5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 272.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 66018561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).