[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate

C19H15F3N2O4S — CID 56677069

IUPAC[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-12(25)28-15-7-3-13(4-8-15)17-11-18(19(20,21)22)23-24(17)14-5-9-16(10-6-14)29(2,26)27/h3-11H,1-2H3
InChIKeyBGGDLYCFNNWGEW-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.89
Rot. Bonds4

About [4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate

[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate (PubChem CID 56677069) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is [4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate
PubChem CID56677069
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-12(25)28-15-7-3-13(4-8-15)17-11-18(19(20,21)22)23-24(17)14-5-9-16(10-6-14)29(2,26)27/h3-11H,1-2H3
InChIKeyBGGDLYCFNNWGEW-UHFFFAOYSA-N
XLogP3.89
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
The IUPAC name of [4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate (CID 56677069) is [4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
The InChIKey is BGGDLYCFNNWGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-12(25)28-15-7-3-13(4-8-15)17-11-18(19(20,21)22)23-24(17)14-5-9-16(10-6-14)29(2,26)27/h3-11H,1-2H3.
What are the key properties of [4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate has a molecular weight of 424.40 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate is sourced from PubChem (CID 56677069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).