4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine

C23H19F2N3O2S — CID 71071040

IUPAC4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine
SMILESCCn1cc(-c2ccncc2)c(-c2c(C)cccc2S(=O)(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C23H19F2N3O2S/c1-3-28-14-18(16-9-11-26-12-10-16)23(27-28)22-15(2)5-4-6-20(22)31(29,30)21-13-17(24)7-8-19(21)25/h4-14H,3H2,1-2H3
InChIKeyXYIGYOZRAJJBNI-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.05
Rot. Bonds5

About 4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine

4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine (PubChem CID 71071040) has the molecular formula C23H19F2N3O2S and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine
PubChem CID71071040
Molecular FormulaC23H19F2N3O2S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine
SMILESCCn1cc(-c2ccncc2)c(-c2c(C)cccc2S(=O)(=O)c2cc(F)ccc2F)n1
InChIInChI=1S/C23H19F2N3O2S/c1-3-28-14-18(16-9-11-26-12-10-16)23(27-28)22-15(2)5-4-6-20(22)31(29,30)21-13-17(24)7-8-19(21)25/h4-14H,3H2,1-2H3
InChIKeyXYIGYOZRAJJBNI-UHFFFAOYSA-N
XLogP5.05
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine?
The IUPAC name of 4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine (CID 71071040) is 4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine.
What is the SMILES notation for 4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine?
The canonical SMILES for 4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine is CCn1cc(-c2ccncc2)c(-c2c(C)cccc2S(=O)(=O)c2cc(F)ccc2F)n1.
What is the InChIKey of 4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine?
The InChIKey is XYIGYOZRAJJBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2S/c1-3-28-14-18(16-9-11-26-12-10-16)23(27-28)22-15(2)5-4-6-20(22)31(29,30)21-13-17(24)7-8-19(21)25/h4-14H,3H2,1-2H3.
What are the key properties of 4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine?
4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine has a molecular weight of 439.49 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,5-difluorophenyl)sulfonyl-6-methylphenyl]-1-ethylpyrazol-4-yl]pyridine is sourced from PubChem (CID 71071040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).