5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde

C9H11ClN2O3S — CID 3482949

IUPAC5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C=O
InChIInChI=1S/C9H11ClN2O3S/c1-6-8(4-13)9(10)12(11-6)7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3
InChIKeyYKTNSBLXXKIXBS-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.02
Rot. Bonds2

About 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde

5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 3482949) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde
PubChem CID3482949
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C=O
InChIInChI=1S/C9H11ClN2O3S/c1-6-8(4-13)9(10)12(11-6)7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3
InChIKeyYKTNSBLXXKIXBS-UHFFFAOYSA-N
XLogP1.02
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-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

1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 4961852
1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carbaldehyde
CID 3747293
5-Chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 43145569
5-Chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 60924949
5-Chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
CID 62879860
5-Chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
CID 62881889
5-Chloro-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 64004562
5-Chloro-3-(difluoromethyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde
CID 64004564
5-Chloro-1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 64193218
5-Chloro-3-(difluoromethyl)-1-(2-ethylsulfonylethyl)pyrazole-4-carbaldehyde
CID 64193393
5-chloro-1-ethyl-3-methyl-N-pentan-3-ylsulfonylpyrazole-4-carboxamide
CID 72115236
5-Chloro-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde
CID 22747512

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde (CID 3482949) is 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde is Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is YKTNSBLXXKIXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-6-8(4-13)9(10)12(11-6)7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3.
What are the key properties of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde?
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 262.72 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 3482949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).