4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde

C13H12F2N2O3S — CID 172909509

IUPAC4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde
SMILESCC(C)S(=O)(=O)n1cc(-c2cc(F)c(F)cc2C=O)cn1
InChIInChI=1S/C13H12F2N2O3S/c1-8(2)21(19,20)17-6-10(5-16-17)11-4-13(15)12(14)3-9(11)7-18/h3-8H,1-2H3
InChIKeyZWAIWUXJUFFMAX-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.23
Rot. Bonds4

About 4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde

4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde (PubChem CID 172909509) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is 4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde
PubChem CID172909509
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde
SMILESCC(C)S(=O)(=O)n1cc(-c2cc(F)c(F)cc2C=O)cn1
InChIInChI=1S/C13H12F2N2O3S/c1-8(2)21(19,20)17-6-10(5-16-17)11-4-13(15)12(14)3-9(11)7-18/h3-8H,1-2H3
InChIKeyZWAIWUXJUFFMAX-UHFFFAOYSA-N
XLogP2.23
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.23
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 4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde?
The IUPAC name of 4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde (CID 172909509) is 4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde is CC(C)S(=O)(=O)n1cc(-c2cc(F)c(F)cc2C=O)cn1.
What is the InChIKey of 4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde?
The InChIKey is ZWAIWUXJUFFMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c1-8(2)21(19,20)17-6-10(5-16-17)11-4-13(15)12(14)3-9(11)7-18/h3-8H,1-2H3.
What are the key properties of 4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde?
4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde has a molecular weight of 314.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 172909509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).