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

C10H11ClF2N2O4S — CID 62890674

IUPAC5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
SMILESCC1(n2nc(C(F)F)c(C(=O)O)c2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C10H11ClF2N2O4S/c1-10(2-3-20(18,19)4-10)15-7(11)5(9(16)17)6(14-15)8(12)13/h8H,2-4H2,1H3,(H,16,17)
InChIKeyNQYJKYWJCYTQJO-UHFFFAOYSA-N
MW328.72 g/mol
LogP1.71
Rot. Bonds3

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

5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid (PubChem CID 62890674) has the molecular formula C10H11ClF2N2O4S and a molecular weight of 328.72 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
PubChem CID62890674
Molecular FormulaC10H11ClF2N2O4S
Molecular Weight328.72 g/mol
Exact Mass328.01
IUPAC Name5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
SMILESCC1(n2nc(C(F)F)c(C(=O)O)c2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C10H11ClF2N2O4S/c1-10(2-3-20(18,19)4-10)15-7(11)5(9(16)17)6(14-15)8(12)13/h8H,2-4H2,1H3,(H,16,17)
InChIKeyNQYJKYWJCYTQJO-UHFFFAOYSA-N
XLogP1.71
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid (CID 62890674) is 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid is CC1(n2nc(C(F)F)c(C(=O)O)c2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is NQYJKYWJCYTQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2N2O4S/c1-10(2-3-20(18,19)4-10)15-7(11)5(9(16)17)6(14-15)8(12)13/h8H,2-4H2,1H3,(H,16,17).
What are the key properties of 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 328.72 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 62890674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).