[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate

C18H15FN2O4S — CID 67644928

IUPAC[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate
SMILESCC(=O)On1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H15FN2O4S/c1-12(22)25-21-11-17(13-3-7-15(19)8-4-13)18(20-21)14-5-9-16(10-6-14)26(2,23)24/h3-11H,1-2H3
InChIKeyJWXYXVREMREXSA-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.73
Rot. Bonds4

About [4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate

[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate (PubChem CID 67644928) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate
PubChem CID67644928
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate
SMILESCC(=O)On1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H15FN2O4S/c1-12(22)25-21-11-17(13-3-7-15(19)8-4-13)18(20-21)14-5-9-16(10-6-14)26(2,23)24/h3-11H,1-2H3
InChIKeyJWXYXVREMREXSA-UHFFFAOYSA-N
XLogP2.73
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate?
The IUPAC name of [4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate (CID 67644928) is [4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate.
What is the SMILES notation for [4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate?
The canonical SMILES for [4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate is CC(=O)On1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of [4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate?
The InChIKey is JWXYXVREMREXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c1-12(22)25-21-11-17(13-3-7-15(19)8-4-13)18(20-21)14-5-9-16(10-6-14)26(2,23)24/h3-11H,1-2H3.
What are the key properties of [4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate?
[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate has a molecular weight of 374.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate is sourced from PubChem (CID 67644928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).