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

C9H8ClF3N2O3S — CID 43145569

IUPAC5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C9H8ClF3N2O3S/c10-8-6(3-16)7(9(11,12)13)14-15(8)5-1-2-19(17,18)4-5/h3,5H,1-2,4H2
InChIKeyJTFBRASUQXBHEF-UHFFFAOYSA-N
MW316.69 g/mol
LogP1.73
Rot. Bonds2

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

5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 43145569) has the molecular formula C9H8ClF3N2O3S and a molecular weight of 316.69 g/mol. Its IUPAC name is 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID43145569
Molecular FormulaC9H8ClF3N2O3S
Molecular Weight316.69 g/mol
Exact Mass315.99
IUPAC Name5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C9H8ClF3N2O3S/c10-8-6(3-16)7(9(11,12)13)14-15(8)5-1-2-19(17,18)4-5/h3,5H,1-2,4H2
InChIKeyJTFBRASUQXBHEF-UHFFFAOYSA-N
XLogP1.73
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.69
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1H-pyrazole-4-carbaldehyde
CID 3482949
5-Chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 61265094
5-Chloro-1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 61265129
1-Butan-2-yl-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 61272460
5-Chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43145624
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-carboxylic acid
CID 62880029
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 43145569) is 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1c(C(F)(F)F)nn(C2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is JTFBRASUQXBHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O3S/c10-8-6(3-16)7(9(11,12)13)14-15(8)5-1-2-19(17,18)4-5/h3,5H,1-2,4H2.
What are the key properties of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 316.69 g/mol, XLogP of 1.73, 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-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43145569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).