5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid

C8H12N2O2S — CID 63750946

IUPAC5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCCSc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C8H12N2O2S/c1-4-13-7-6(8(11)12)5(2)9-10(7)3/h4H2,1-3H3,(H,11,12)
InChIKeyGXGYFGPHFBBTOU-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.54
Rot. Bonds3

About 5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid

5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63750946) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63750946
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCCSc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C8H12N2O2S/c1-4-13-7-6(8(11)12)5(2)9-10(7)3/h4H2,1-3H3,(H,11,12)
InChIKeyGXGYFGPHFBBTOU-UHFFFAOYSA-N
XLogP1.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid (CID 63750946) is 5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid is CCSc1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is GXGYFGPHFBBTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-4-13-7-6(8(11)12)5(2)9-10(7)3/h4H2,1-3H3,(H,11,12).
What are the key properties of 5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63750946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).