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

C11H18N4O4S2 — CID 102825401

IUPAC3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine
SMILESCS(=O)(=O)c1c(NC2CC2)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C11H18N4O4S2/c1-20(16,17)9-10(12)15(8-4-5-21(18,19)6-8)14-11(9)13-7-2-3-7/h7-8H,2-6,12H2,1H3,(H,13,14)
InChIKeyXPYOXACKIQATOR-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.20
Rot. Bonds4

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

3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine (PubChem CID 102825401) has the molecular formula C11H18N4O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine
PubChem CID102825401
Molecular FormulaC11H18N4O4S2
Molecular Weight334.42 g/mol
Exact Mass334.08
IUPAC Name3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine
SMILESCS(=O)(=O)c1c(NC2CC2)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C11H18N4O4S2/c1-20(16,17)9-10(12)15(8-4-5-21(18,19)6-8)14-11(9)13-7-2-3-7/h7-8H,2-6,12H2,1H3,(H,13,14)
InChIKeyXPYOXACKIQATOR-UHFFFAOYSA-N
XLogP-0.20
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopentyl-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine
CID 102825977
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519673
2-[5-amino-3-(cyclobutylamino)-4-methylsulfonylpyrazol-1-yl]cyclopentan-1-ol
CID 102826212
1-cyclohexyl-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102825998
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
1-cycloheptyl-3-N-ethyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102826017
5-cyclopentyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43336829
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-sulfonamide
CID 82698827
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-(1-cyclopropylethyl)-1-(1,1-dioxothiolan-3-yl)-4-ethylpyrazol-5-amine
CID 83154715

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine?
The IUPAC name of 3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine (CID 102825401) is 3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine.
What is the SMILES notation for 3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine?
The canonical SMILES for 3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine is CS(=O)(=O)c1c(NC2CC2)nn(C2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine?
The InChIKey is XPYOXACKIQATOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S2/c1-20(16,17)9-10(12)15(8-4-5-21(18,19)6-8)14-11(9)13-7-2-3-7/h7-8H,2-6,12H2,1H3,(H,13,14).
What are the key properties of 3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine?
3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine has a molecular weight of 334.42 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine is sourced from PubChem (CID 102825401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).