5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde

C11H15ClN2O3S — CID 54861415

IUPAC5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
SMILESCCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1C=O
InChIInChI=1S/C11H15ClN2O3S/c1-3-9-8(6-15)10(12)14(13-9)11(2)4-5-18(16,17)7-11/h6H,3-5,7H2,1-2H3
InChIKeyWFMSXNKTWAGYOP-UHFFFAOYSA-N
MW290.77 g/mol
LogP1.45
Rot. Bonds3

About 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde

5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde (PubChem CID 54861415) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
PubChem CID54861415
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Name5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
SMILESCCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1C=O
InChIInChI=1S/C11H15ClN2O3S/c1-3-9-8(6-15)10(12)14(13-9)11(2)4-5-18(16,17)7-11/h6H,3-5,7H2,1-2H3
InChIKeyWFMSXNKTWAGYOP-UHFFFAOYSA-N
XLogP1.45
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde (CID 54861415) is 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde is CCc1nn(C2(C)CCS(=O)(=O)C2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is WFMSXNKTWAGYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-3-9-8(6-15)10(12)14(13-9)11(2)4-5-18(16,17)7-11/h6H,3-5,7H2,1-2H3.
What are the key properties of 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 290.77 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 54861415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).