3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid

C12H17N3O3S — CID 43359444

IUPAC3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-7-9(8(2)14(3)13-7)4-11(16)15-6-19-5-10(15)12(17)18/h10H,4-6H2,1-3H3,(H,17,18)
InChIKeyZENLBZSUHGDDRU-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.57
Rot. Bonds3

About 3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359444) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359444
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-7-9(8(2)14(3)13-7)4-11(16)15-6-19-5-10(15)12(17)18/h10H,4-6H2,1-3H3,(H,17,18)
InChIKeyZENLBZSUHGDDRU-UHFFFAOYSA-N
XLogP0.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359444) is 3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid is Cc1nn(C)c(C)c1CC(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZENLBZSUHGDDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7-9(8(2)14(3)13-7)4-11(16)15-6-19-5-10(15)12(17)18/h10H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).