1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde

C13H12FN3O3S — CID 83110901

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCS(=O)(=O)C2)nc1-c1ccc(F)cn1
InChIInChI=1S/C13H12FN3O3S/c14-10-1-2-12(15-5-10)13-9(7-18)6-17(16-13)11-3-4-21(19,20)8-11/h1-2,5-7,11H,3-4,8H2
InChIKeyJEABDHJVTDNLOK-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.26
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde

1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde (PubChem CID 83110901) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde
PubChem CID83110901
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCS(=O)(=O)C2)nc1-c1ccc(F)cn1
InChIInChI=1S/C13H12FN3O3S/c14-10-1-2-12(15-5-10)13-9(7-18)6-17(16-13)11-3-4-21(19,20)8-11/h1-2,5-7,11H,3-4,8H2
InChIKeyJEABDHJVTDNLOK-UHFFFAOYSA-N
XLogP1.26
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde (CID 83110901) is 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde is O=Cc1cn(C2CCS(=O)(=O)C2)nc1-c1ccc(F)cn1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde?
The InChIKey is JEABDHJVTDNLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-10-1-2-12(15-5-10)13-9(7-18)6-17(16-13)11-3-4-21(19,20)8-11/h1-2,5-7,11H,3-4,8H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde?
1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde has a molecular weight of 309.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 83110901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).