[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate

C24H19FN2O5S — CID 1306243

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccc(F)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19FN2O5S/c1-17-23(33(29,30)21-10-6-3-7-11-21)24(27(26-17)19-8-4-2-5-9-19)32-22(28)16-31-20-14-12-18(25)13-15-20/h2-15H,16H2,1H3
InChIKeyKUCATNUKGQQULU-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.14
Rot. Bonds7

About [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate (PubChem CID 1306243) has the molecular formula C24H19FN2O5S and a molecular weight of 466.49 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate
PubChem CID1306243
Molecular FormulaC24H19FN2O5S
Molecular Weight466.49 g/mol
Exact Mass466.10
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccc(F)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19FN2O5S/c1-17-23(33(29,30)21-10-6-3-7-11-21)24(27(26-17)19-8-4-2-5-9-19)32-22(28)16-31-20-14-12-18(25)13-15-20/h2-15H,16H2,1H3
InChIKeyKUCATNUKGQQULU-UHFFFAOYSA-N
XLogP4.14
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate (CID 1306243) is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate is Cc1nn(-c2ccccc2)c(OC(=O)COc2ccc(F)cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate?
The InChIKey is KUCATNUKGQQULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O5S/c1-17-23(33(29,30)21-10-6-3-7-11-21)24(27(26-17)19-8-4-2-5-9-19)32-22(28)16-31-20-14-12-18(25)13-15-20/h2-15H,16H2,1H3.
What are the key properties of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate?
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate has a molecular weight of 466.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 1306243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).