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

C10H10ClF3N2O4S — CID 60923361

IUPAC5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1(n2nc(C(F)(F)F)c(C(=O)O)c2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C10H10ClF3N2O4S/c1-9(2-3-21(19,20)4-9)16-7(11)5(8(17)18)6(15-16)10(12,13)14/h2-4H2,1H3,(H,17,18)
InChIKeyVWTPHWKLDVYDGE-UHFFFAOYSA-N
MW346.71 g/mol
LogP1.79
Rot. Bonds2

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

5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 60923361) has the molecular formula C10H10ClF3N2O4S and a molecular weight of 346.71 g/mol. Its IUPAC name is 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID60923361
Molecular FormulaC10H10ClF3N2O4S
Molecular Weight346.71 g/mol
Exact Mass346.00
IUPAC Name5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1(n2nc(C(F)(F)F)c(C(=O)O)c2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C10H10ClF3N2O4S/c1-9(2-3-21(19,20)4-9)16-7(11)5(8(17)18)6(15-16)10(12,13)14/h2-4H2,1H3,(H,17,18)
InChIKeyVWTPHWKLDVYDGE-UHFFFAOYSA-N
XLogP1.79
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.71
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 60923361) is 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CC1(n2nc(C(F)(F)F)c(C(=O)O)c2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is VWTPHWKLDVYDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O4S/c1-9(2-3-21(19,20)4-9)16-7(11)5(8(17)18)6(15-16)10(12,13)14/h2-4H2,1H3,(H,17,18).
What are the key properties of 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 346.71 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 60923361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).