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

C19H14F6N2O5S2 — CID 22316607

IUPAC[3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H14F6N2O5S2/c1-11-9-13(32-34(30,31)19(23,24)25)5-8-15(11)16-10-17(18(20,21)22)26-27(16)12-3-6-14(7-4-12)33(2,28)29/h3-10H,1-2H3
InChIKeyZUDWAMYCQKLLNV-UHFFFAOYSA-N
MW528.45 g/mol
LogP4.50
Rot. Bonds5

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

[3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate (PubChem CID 22316607) has the molecular formula C19H14F6N2O5S2 and a molecular weight of 528.45 g/mol. Its IUPAC name is [3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate
PubChem CID22316607
Molecular FormulaC19H14F6N2O5S2
Molecular Weight528.45 g/mol
Exact Mass528.02
IUPAC Name[3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H14F6N2O5S2/c1-11-9-13(32-34(30,31)19(23,24)25)5-8-15(11)16-10-17(18(20,21)22)26-27(16)12-3-6-14(7-4-12)33(2,28)29/h3-10H,1-2H3
InChIKeyZUDWAMYCQKLLNV-UHFFFAOYSA-N
XLogP4.50
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.50
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 [3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate (CID 22316607) is [3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is ZUDWAMYCQKLLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O5S2/c1-11-9-13(32-34(30,31)19(23,24)25)5-8-15(11)16-10-17(18(20,21)22)26-27(16)12-3-6-14(7-4-12)33(2,28)29/h3-10H,1-2H3.
What are the key properties of [3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
[3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 528.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22316607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).