3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione

C9H10ClN3O2S — CID 60796086

IUPAC3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1nn(C)c(Cl)c1CN1C(=O)CSC1=O
InChIInChI=1S/C9H10ClN3O2S/c1-5-6(8(10)12(2)11-5)3-13-7(14)4-16-9(13)15/h3-4H2,1-2H3
InChIKeyCEJKMMWFIHKPRK-UHFFFAOYSA-N
MW259.72 g/mol
LogP1.58
Rot. Bonds2

About 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 60796086) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID60796086
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1nn(C)c(Cl)c1CN1C(=O)CSC1=O
InChIInChI=1S/C9H10ClN3O2S/c1-5-6(8(10)12(2)11-5)3-13-7(14)4-16-9(13)15/h3-4H2,1-2H3
InChIKeyCEJKMMWFIHKPRK-UHFFFAOYSA-N
XLogP1.58
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 60796086) is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione is Cc1nn(C)c(Cl)c1CN1C(=O)CSC1=O.
What is the InChIKey of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CEJKMMWFIHKPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c1-5-6(8(10)12(2)11-5)3-13-7(14)4-16-9(13)15/h3-4H2,1-2H3.
What are the key properties of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 259.72 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 60796086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).