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

C20H15F7N2O5S2 — CID 22316797

IUPAC[2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate
SMILESCCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H15F7N2O5S2/c1-3-11-8-12(4-6-16(11)34-36(32,33)20(25,26)27)15-10-18(19(22,23)24)28-29(15)13-5-7-17(14(21)9-13)35(2,30)31/h4-10H,3H2,1-2H3
InChIKeyJKMGMJVWIBKIOM-UHFFFAOYSA-N
MW560.47 g/mol
LogP4.89
Rot. Bonds6

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

[2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate (PubChem CID 22316797) has the molecular formula C20H15F7N2O5S2 and a molecular weight of 560.47 g/mol. Its IUPAC name is [2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate
PubChem CID22316797
Molecular FormulaC20H15F7N2O5S2
Molecular Weight560.47 g/mol
Exact Mass560.03
IUPAC Name[2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate
SMILESCCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H15F7N2O5S2/c1-3-11-8-12(4-6-16(11)34-36(32,33)20(25,26)27)15-10-18(19(22,23)24)28-29(15)13-5-7-17(14(21)9-13)35(2,30)31/h4-10H,3H2,1-2H3
InChIKeyJKMGMJVWIBKIOM-UHFFFAOYSA-N
XLogP4.89
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate (CID 22316797) is [2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate is CCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is JKMGMJVWIBKIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7N2O5S2/c1-3-11-8-12(4-6-16(11)34-36(32,33)20(25,26)27)15-10-18(19(22,23)24)28-29(15)13-5-7-17(14(21)9-13)35(2,30)31/h4-10H,3H2,1-2H3.
What are the key properties of [2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
[2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 560.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22316797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).