1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid

C8H12N2O2S — CID 139068903

IUPAC1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid
SMILESCCn1nc(SC)c(C(=O)O)c1C
InChIInChI=1S/C8H12N2O2S/c1-4-10-5(2)6(8(11)12)7(9-10)13-3/h4H2,1-3H3,(H,11,12)
InChIKeySFLQOUYIFRMDIG-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.63
Rot. Bonds3

About 1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid

1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid (PubChem CID 139068903) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid
PubChem CID139068903
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid
SMILESCCn1nc(SC)c(C(=O)O)c1C
InChIInChI=1S/C8H12N2O2S/c1-4-10-5(2)6(8(11)12)7(9-10)13-3/h4H2,1-3H3,(H,11,12)
InChIKeySFLQOUYIFRMDIG-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid (CID 139068903) is 1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid is CCn1nc(SC)c(C(=O)O)c1C.
What is the InChIKey of 1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid?
The InChIKey is SFLQOUYIFRMDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-4-10-5(2)6(8(11)12)7(9-10)13-3/h4H2,1-3H3,(H,11,12).
What are the key properties of 1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid?
1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-3-methylsulfanylpyrazole-4-carboxylic acid is sourced from PubChem (CID 139068903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).