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

C12H19N3O3S — CID 62906041

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine
SMILESNc1cc(C2CCOCC2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O3S/c13-12-7-11(9-1-4-18-5-2-9)14-15(12)10-3-6-19(16,17)8-10/h7,9-10H,1-6,8,13H2
InChIKeyUCYPVKOLLDPUAA-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.72
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine (PubChem CID 62906041) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine
PubChem CID62906041
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine
SMILESNc1cc(C2CCOCC2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O3S/c13-12-7-11(9-1-4-18-5-2-9)14-15(12)10-3-6-19(16,17)8-10/h7,9-10H,1-6,8,13H2
InChIKeyUCYPVKOLLDPUAA-UHFFFAOYSA-N
XLogP0.72
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine (CID 62906041) is 1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine is Nc1cc(C2CCOCC2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine?
The InChIKey is UCYPVKOLLDPUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c13-12-7-11(9-1-4-18-5-2-9)14-15(12)10-3-6-19(16,17)8-10/h7,9-10H,1-6,8,13H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine has a molecular weight of 285.37 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine is sourced from PubChem (CID 62906041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).