1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone

C11H13F3N2O3S — CID 63753509

IUPAC1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-6-9(10(17)11(12,13)14)7(2)16(15-6)8-3-4-20(18,19)5-8/h8H,3-5H2,1-2H3
InChIKeyKAWQDILCNCURGX-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.60
Rot. Bonds2

About 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 63753509) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID63753509
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-6-9(10(17)11(12,13)14)7(2)16(15-6)8-3-4-20(18,19)5-8/h8H,3-5H2,1-2H3
InChIKeyKAWQDILCNCURGX-UHFFFAOYSA-N
XLogP1.60
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone (CID 63753509) is 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is KAWQDILCNCURGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-6-9(10(17)11(12,13)14)7(2)16(15-6)8-3-4-20(18,19)5-8/h8H,3-5H2,1-2H3.
What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 310.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 63753509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).