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

C9H12F3N3O2S — CID 79873174

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine
SMILESCC1(n2nc(N)cc2C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C9H12F3N3O2S/c1-8(2-3-18(16,17)5-8)15-6(9(10,11)12)4-7(13)14-15/h4H,2-3,5H2,1H3,(H2,13,14)
InChIKeyWLZGAJHOSDZFBM-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.02
Rot. Bonds1

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

1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine (PubChem CID 79873174) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.27 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine
PubChem CID79873174
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.27 g/mol
Exact Mass283.06
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine
SMILESCC1(n2nc(N)cc2C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C9H12F3N3O2S/c1-8(2-3-18(16,17)5-8)15-6(9(10,11)12)4-7(13)14-15/h4H,2-3,5H2,1H3,(H2,13,14)
InChIKeyWLZGAJHOSDZFBM-UHFFFAOYSA-N
XLogP1.02
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine (CID 79873174) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine is CC1(n2nc(N)cc2C(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine?
The InChIKey is WLZGAJHOSDZFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-8(2-3-18(16,17)5-8)15-6(9(10,11)12)4-7(13)14-15/h4H,2-3,5H2,1H3,(H2,13,14).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine?
1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine has a molecular weight of 283.27 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine is sourced from PubChem (CID 79873174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).