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

C9H9ClF2N2O3S — CID 62881889

IUPAC5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)F)nn(C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C9H9ClF2N2O3S/c10-8-6(3-15)7(9(11)12)13-14(8)5-1-2-18(16,17)4-5/h3,5,9H,1-2,4H2
InChIKeyNBUNSOKULRMDAV-UHFFFAOYSA-N
MW298.70 g/mol
LogP1.65
Rot. Bonds3

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

5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde (PubChem CID 62881889) has the molecular formula C9H9ClF2N2O3S and a molecular weight of 298.70 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
PubChem CID62881889
Molecular FormulaC9H9ClF2N2O3S
Molecular Weight298.70 g/mol
Exact Mass298.00
IUPAC Name5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)F)nn(C2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C9H9ClF2N2O3S/c10-8-6(3-15)7(9(11)12)13-14(8)5-1-2-18(16,17)4-5/h3,5,9H,1-2,4H2
InChIKeyNBUNSOKULRMDAV-UHFFFAOYSA-N
XLogP1.65
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 51.65
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-3-(difluoromethyl)-1-isopropyl-1H-pyrazole-4-carbaldehyde
CID 62879861
5-Chloro-1-cyclopentyl-3-(difluoromethyl)pyrazole-4-carbaldehyde
CID 62880021
5-Chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbaldehyde
CID 62881904
3-Chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde
CID 153366261
5-Chloro-1-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 43145569
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
1-Butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
CID 62881903
5-Chloro-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 64004562

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde (CID 62881889) is 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde is O=Cc1c(C(F)F)nn(C2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is NBUNSOKULRMDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O3S/c10-8-6(3-15)7(9(11)12)13-14(8)5-1-2-18(16,17)4-5/h3,5,9H,1-2,4H2.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 298.70 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62881889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).