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

C19H14F4N2O4S — CID 56666808

IUPAC[5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H14F4N2O4S/c1-11(26)29-17-9-12(20)3-8-15(17)16-10-18(19(21,22)23)24-25(16)13-4-6-14(7-5-13)30(2,27)28/h3-10H,1-2H3
InChIKeyVTEDUDNKJZPEBX-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.03
Rot. Bonds4

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

[5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate (PubChem CID 56666808) has the molecular formula C19H14F4N2O4S and a molecular weight of 442.39 g/mol. Its IUPAC name is [5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate
PubChem CID56666808
Molecular FormulaC19H14F4N2O4S
Molecular Weight442.39 g/mol
Exact Mass442.06
IUPAC Name[5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H14F4N2O4S/c1-11(26)29-17-9-12(20)3-8-15(17)16-10-18(19(21,22)23)24-25(16)13-4-6-14(7-5-13)30(2,27)28/h3-10H,1-2H3
InChIKeyVTEDUDNKJZPEBX-UHFFFAOYSA-N
XLogP4.03
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.03
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 [5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
The IUPAC name of [5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate (CID 56666808) is [5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate.
What is the SMILES notation for [5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
The canonical SMILES for [5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate is CC(=O)Oc1cc(F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
The InChIKey is VTEDUDNKJZPEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O4S/c1-11(26)29-17-9-12(20)3-8-15(17)16-10-18(19(21,22)23)24-25(16)13-4-6-14(7-5-13)30(2,27)28/h3-10H,1-2H3.
What are the key properties of [5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate?
[5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate has a molecular weight of 442.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] acetate is sourced from PubChem (CID 56666808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).