2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde

C12H10F2N2O3S — CID 172909508

IUPAC2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde
SMILESCCS(=O)(=O)n1cc(-c2cc(F)c(F)cc2C=O)cn1
InChIInChI=1S/C12H10F2N2O3S/c1-2-20(18,19)16-6-9(5-15-16)10-4-12(14)11(13)3-8(10)7-17/h3-7H,2H2,1H3
InChIKeyPWEGKQIPWNQSFO-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.84
Rot. Bonds4

About 2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde

2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde (PubChem CID 172909508) has the molecular formula C12H10F2N2O3S and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde.

Molecular Properties

Compound Name2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde
PubChem CID172909508
Molecular FormulaC12H10F2N2O3S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde
SMILESCCS(=O)(=O)n1cc(-c2cc(F)c(F)cc2C=O)cn1
InChIInChI=1S/C12H10F2N2O3S/c1-2-20(18,19)16-6-9(5-15-16)10-4-12(14)11(13)3-8(10)7-17/h3-7H,2H2,1H3
InChIKeyPWEGKQIPWNQSFO-UHFFFAOYSA-N
XLogP1.84
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.84
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 2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
The IUPAC name of 2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde (CID 172909508) is 2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde.
What is the SMILES notation for 2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
The canonical SMILES for 2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde is CCS(=O)(=O)n1cc(-c2cc(F)c(F)cc2C=O)cn1.
What is the InChIKey of 2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
The InChIKey is PWEGKQIPWNQSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3S/c1-2-20(18,19)16-6-9(5-15-16)10-4-12(14)11(13)3-8(10)7-17/h3-7H,2H2,1H3.
What are the key properties of 2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde has a molecular weight of 300.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde is sourced from PubChem (CID 172909508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).