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

C11H15ClN2O5S — CID 62320847

IUPAC5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1C(=O)O
InChIInChI=1S/C11H15ClN2O5S/c1-11(3-4-20(17,18)6-11)14-9(12)8(10(15)16)7(13-14)5-19-2/h3-6H2,1-2H3,(H,15,16)
InChIKeyWDPIYAGREOIQQZ-UHFFFAOYSA-N
MW322.77 g/mol
LogP0.91
Rot. Bonds4

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

5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid (PubChem CID 62320847) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
PubChem CID62320847
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Name5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1C(=O)O
InChIInChI=1S/C11H15ClN2O5S/c1-11(3-4-20(17,18)6-11)14-9(12)8(10(15)16)7(13-14)5-19-2/h3-6H2,1-2H3,(H,15,16)
InChIKeyWDPIYAGREOIQQZ-UHFFFAOYSA-N
XLogP0.91
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid (CID 62320847) is 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid is COCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is WDPIYAGREOIQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c1-11(3-4-20(17,18)6-11)14-9(12)8(10(15)16)7(13-14)5-19-2/h3-6H2,1-2H3,(H,15,16).
What are the key properties of 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid?
5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 322.77 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methoxymethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 62320847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).