3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde

C12H11FN2O3S — CID 171919885

IUPAC3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde
SMILESCCS(=O)(=O)n1cc(-c2cc(C=O)ccc2F)cn1
InChIInChI=1S/C12H11FN2O3S/c1-2-19(17,18)15-7-10(6-14-15)11-5-9(8-16)3-4-12(11)13/h3-8H,2H2,1H3
InChIKeyYLBJHHPQPNPUGL-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.70
Rot. Bonds4

About 3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde

3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde (PubChem CID 171919885) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde
PubChem CID171919885
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde
SMILESCCS(=O)(=O)n1cc(-c2cc(C=O)ccc2F)cn1
InChIInChI=1S/C12H11FN2O3S/c1-2-19(17,18)15-7-10(6-14-15)11-5-9(8-16)3-4-12(11)13/h3-8H,2H2,1H3
InChIKeyYLBJHHPQPNPUGL-UHFFFAOYSA-N
XLogP1.70
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde?
The IUPAC name of 3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde (CID 171919885) is 3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde.
What is the SMILES notation for 3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde?
The canonical SMILES for 3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde is CCS(=O)(=O)n1cc(-c2cc(C=O)ccc2F)cn1.
What is the InChIKey of 3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde?
The InChIKey is YLBJHHPQPNPUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-2-19(17,18)15-7-10(6-14-15)11-5-9(8-16)3-4-12(11)13/h3-8H,2H2,1H3.
What are the key properties of 3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde?
3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde has a molecular weight of 282.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde is sourced from PubChem (CID 171919885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).