5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid

C12H11ClN2O2S — CID 55241539

IUPAC5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Sc2cccc(Cl)c2)c1C(=O)O
InChIInChI=1S/C12H11ClN2O2S/c1-7-10(12(16)17)11(15(2)14-7)18-9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,16,17)
InChIKeyAGUBBVLTATYPJQ-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.23
Rot. Bonds3

About 5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid

5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 55241539) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID55241539
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Sc2cccc(Cl)c2)c1C(=O)O
InChIInChI=1S/C12H11ClN2O2S/c1-7-10(12(16)17)11(15(2)14-7)18-9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,16,17)
InChIKeyAGUBBVLTATYPJQ-UHFFFAOYSA-N
XLogP3.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid (CID 55241539) is 5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(Sc2cccc(Cl)c2)c1C(=O)O.
What is the InChIKey of 5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is AGUBBVLTATYPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-10(12(16)17)11(15(2)14-7)18-9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 282.75 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 55241539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).