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

C8H10F3N3O2S — CID 79872618

IUPAC1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine
SMILESNc1cc(C(F)(F)F)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)6-3-7(12)13-14(6)5-1-2-17(15,16)4-5/h3,5H,1-2,4H2,(H2,12,13)
InChIKeyWKNDAQLTXVYIOF-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.84
Rot. Bonds1

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

1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine (PubChem CID 79872618) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine
PubChem CID79872618
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine
SMILESNc1cc(C(F)(F)F)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)6-3-7(12)13-14(6)5-1-2-17(15,16)4-5/h3,5H,1-2,4H2,(H2,12,13)
InChIKeyWKNDAQLTXVYIOF-UHFFFAOYSA-N
XLogP0.84
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine (CID 79872618) is 1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine is Nc1cc(C(F)(F)F)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine?
The InChIKey is WKNDAQLTXVYIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c9-8(10,11)6-3-7(12)13-14(6)5-1-2-17(15,16)4-5/h3,5H,1-2,4H2,(H2,12,13).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine?
1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine has a molecular weight of 269.25 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-3-amine is sourced from PubChem (CID 79872618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).