5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C9H8ClF3N2O4S — CID 43145624

IUPAC5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C9H8ClF3N2O4S/c10-7-5(8(16)17)6(9(11,12)13)14-15(7)4-1-2-20(18,19)3-4/h4H,1-3H2,(H,16,17)
InChIKeyIEEHBRWFFBFZPU-UHFFFAOYSA-N
MW332.69 g/mol
LogP1.61
Rot. Bonds2

About 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 43145624) has the molecular formula C9H8ClF3N2O4S and a molecular weight of 332.69 g/mol. Its IUPAC name is 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID43145624
Molecular FormulaC9H8ClF3N2O4S
Molecular Weight332.69 g/mol
Exact Mass331.98
IUPAC Name5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C9H8ClF3N2O4S/c10-7-5(8(16)17)6(9(11,12)13)14-15(7)4-1-2-20(18,19)3-4/h4H,1-3H2,(H,16,17)
InChIKeyIEEHBRWFFBFZPU-UHFFFAOYSA-N
XLogP1.61
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.69
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 43145624) is 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)nn(C2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is IEEHBRWFFBFZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O4S/c10-7-5(8(16)17)6(9(11,12)13)14-15(7)4-1-2-20(18,19)3-4/h4H,1-3H2,(H,16,17).
What are the key properties of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 332.69 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43145624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).