3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole

C24H21FN2O4S — CID 2767751

IUPAC3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole
SMILESCOc1ccc(S(=O)(=O)n2ccc(C(C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-17(31-20-10-13-22(23(25)16-20)18-6-4-3-5-7-18)24-14-15-27(26-24)32(28,29)21-11-8-19(30-2)9-12-21/h3-17H,1-2H3
InChIKeyJHUQYFDTVJOVGM-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.07
Rot. Bonds7

About 3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole

3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole (PubChem CID 2767751) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole
PubChem CID2767751
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole
SMILESCOc1ccc(S(=O)(=O)n2ccc(C(C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-17(31-20-10-13-22(23(25)16-20)18-6-4-3-5-7-18)24-14-15-27(26-24)32(28,29)21-11-8-19(30-2)9-12-21/h3-17H,1-2H3
InChIKeyJHUQYFDTVJOVGM-UHFFFAOYSA-N
XLogP5.07
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole?
The IUPAC name of 3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole (CID 2767751) is 3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole.
What is the SMILES notation for 3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole?
The canonical SMILES for 3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole is COc1ccc(S(=O)(=O)n2ccc(C(C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1.
What is the InChIKey of 3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole?
The InChIKey is JHUQYFDTVJOVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-17(31-20-10-13-22(23(25)16-20)18-6-4-3-5-7-18)24-14-15-27(26-24)32(28,29)21-11-8-19(30-2)9-12-21/h3-17H,1-2H3.
What are the key properties of 3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole?
3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole has a molecular weight of 452.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-phenylphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpyrazole is sourced from PubChem (CID 2767751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).