[2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate

C19H15F3N2O4S — CID 56677070

IUPAC[2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-12(25)28-17-6-4-3-5-15(17)16-11-18(19(20,21)22)23-24(16)13-7-9-14(10-8-13)29(2,26)27/h3-11H,1-2H3
InChIKeyIVLKWONLJUWBAE-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.89
Rot. Bonds4

About [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate

[2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate (PubChem CID 56677070) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate
PubChem CID56677070
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name[2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-12(25)28-17-6-4-3-5-15(17)16-11-18(19(20,21)22)23-24(16)13-7-9-14(10-8-13)29(2,26)27/h3-11H,1-2H3
InChIKeyIVLKWONLJUWBAE-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'}

Analyze [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
The IUPAC name of [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate (CID 56677070) is [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate.
What is the SMILES notation for [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
The canonical SMILES for [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
The InChIKey is IVLKWONLJUWBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-12(25)28-17-6-4-3-5-15(17)16-11-18(19(20,21)22)23-24(16)13-7-9-14(10-8-13)29(2,26)27/h3-11H,1-2H3.
What are the key properties of [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
[2-[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 [2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate is sourced from PubChem (CID 56677070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).