2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid

C9H13N3O2S — CID 25220522

IUPAC2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCn1cc(C2NC(C(=O)O)CS2)cn1
InChIInChI=1S/C9H13N3O2S/c1-2-12-4-6(3-10-12)8-11-7(5-15-8)9(13)14/h3-4,7-8,11H,2,5H2,1H3,(H,13,14)
InChIKeyDSGAIHRKMRKKBE-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.69
Rot. Bonds3

About 2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid

2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 25220522) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID25220522
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCn1cc(C2NC(C(=O)O)CS2)cn1
InChIInChI=1S/C9H13N3O2S/c1-2-12-4-6(3-10-12)8-11-7(5-15-8)9(13)14/h3-4,7-8,11H,2,5H2,1H3,(H,13,14)
InChIKeyDSGAIHRKMRKKBE-UHFFFAOYSA-N
XLogP0.69
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid (CID 25220522) is 2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid is CCn1cc(C2NC(C(=O)O)CS2)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DSGAIHRKMRKKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-2-12-4-6(3-10-12)8-11-7(5-15-8)9(13)14/h3-4,7-8,11H,2,5H2,1H3,(H,13,14).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 25220522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).