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

C10H11ClF2N2O3S — CID 62879860

IUPAC5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
SMILESCC1(n2nc(C(F)F)c(C=O)c2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C10H11ClF2N2O3S/c1-10(2-3-19(17,18)5-10)15-8(11)6(4-16)7(14-15)9(12)13/h4,9H,2-3,5H2,1H3
InChIKeyXFNUQIKBCJKYKI-UHFFFAOYSA-N
MW312.73 g/mol
LogP1.82
Rot. Bonds3

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

5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde (PubChem CID 62879860) has the molecular formula C10H11ClF2N2O3S and a molecular weight of 312.73 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
PubChem CID62879860
Molecular FormulaC10H11ClF2N2O3S
Molecular Weight312.73 g/mol
Exact Mass312.01
IUPAC Name5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
SMILESCC1(n2nc(C(F)F)c(C=O)c2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C10H11ClF2N2O3S/c1-10(2-3-19(17,18)5-10)15-8(11)6(4-16)7(14-15)9(12)13/h4,9H,2-3,5H2,1H3
InChIKeyXFNUQIKBCJKYKI-UHFFFAOYSA-N
XLogP1.82
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 51.82
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
1-tert-butyl-5-chloro-3-trifluoromethyl-1H-pyrazole-4-carboaldehyde
CID 17862922
1-Tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
CID 62881896
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-carboxylic acid
CID 60923361
5-Chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 60924949
5-Chloro-3-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
CID 62881889
5-Chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 62890674
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde (CID 62879860) is 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde is CC1(n2nc(C(F)F)c(C=O)c2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is XFNUQIKBCJKYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2N2O3S/c1-10(2-3-19(17,18)5-10)15-8(11)6(4-16)7(14-15)9(12)13/h4,9H,2-3,5H2,1H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
5-chloro-3-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 312.73 g/mol, XLogP of 1.82, 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-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62879860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).