4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde

C13H13FN2O3S — CID 171919886

IUPAC4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde
SMILESCC(C)S(=O)(=O)n1cc(-c2cc(C=O)ccc2F)cn1
InChIInChI=1S/C13H13FN2O3S/c1-9(2)20(18,19)16-7-11(6-15-16)12-5-10(8-17)3-4-13(12)14/h3-9H,1-2H3
InChIKeyIDFUFTPJMSDHCF-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.09
Rot. Bonds4

About 4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde

4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde (PubChem CID 171919886) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde
PubChem CID171919886
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde
SMILESCC(C)S(=O)(=O)n1cc(-c2cc(C=O)ccc2F)cn1
InChIInChI=1S/C13H13FN2O3S/c1-9(2)20(18,19)16-7-11(6-15-16)12-5-10(8-17)3-4-13(12)14/h3-9H,1-2H3
InChIKeyIDFUFTPJMSDHCF-UHFFFAOYSA-N
XLogP2.09
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.09
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-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde?
The IUPAC name of 4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde (CID 171919886) is 4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde is CC(C)S(=O)(=O)n1cc(-c2cc(C=O)ccc2F)cn1.
What is the InChIKey of 4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde?
The InChIKey is IDFUFTPJMSDHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-9(2)20(18,19)16-7-11(6-15-16)12-5-10(8-17)3-4-13(12)14/h3-9H,1-2H3.
What are the key properties of 4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde?
4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde has a molecular weight of 296.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 171919886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).