1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde

C11H11N3O3S2 — CID 63992034

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCS(=O)(=O)C2)nc1-c1nccs1
InChIInChI=1S/C11H11N3O3S2/c15-6-8-5-14(9-1-4-19(16,17)7-9)13-10(8)11-12-2-3-18-11/h2-3,5-6,9H,1,4,7H2
InChIKeyIUJOQPXHGUJDTK-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.18
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde

1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde (PubChem CID 63992034) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde
PubChem CID63992034
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCS(=O)(=O)C2)nc1-c1nccs1
InChIInChI=1S/C11H11N3O3S2/c15-6-8-5-14(9-1-4-19(16,17)7-9)13-10(8)11-12-2-3-18-11/h2-3,5-6,9H,1,4,7H2
InChIKeyIUJOQPXHGUJDTK-UHFFFAOYSA-N
XLogP1.18
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-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

Related Compounds

N,5-dimethyl-1-propyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pyrazole-4-carboxamide
CID 95119568
4-Formyl 5-thiazolyl pyrazole
CID 63991234
1-Ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 113483552
1-Propyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 113483553
1-Tert-butyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 116176274
1-Methyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 116176284
1-(2-Methylpropyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 116176294
1-Propan-2-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 116176313
1-Cyclopentyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 116176328
1-Butyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 116176337
1-Butan-2-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 116176341
1-Pentan-3-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 116176345

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde (CID 63992034) is 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde is O=Cc1cn(C2CCS(=O)(=O)C2)nc1-c1nccs1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is IUJOQPXHGUJDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c15-6-8-5-14(9-1-4-19(16,17)7-9)13-10(8)11-12-2-3-18-11/h2-3,5-6,9H,1,4,7H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde?
1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 297.36 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63992034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).