ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate

C22H17F7N2O5S — CID 86602023

IUPACethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)n2nc(-c3cc(C(F)(F)F)ccc3F)cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H17F7N2O5S/c1-3-35-20(32)14-6-4-13(5-7-14)12(2)31-19(36-37(33,34)22(27,28)29)11-18(30-31)16-10-15(21(24,25)26)8-9-17(16)23/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyIOLLTDVMAFEEHN-LBPRGKRZSA-N
MW554.44 g/mol
LogP5.72
Rot. Bonds7

About ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate

ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate (PubChem CID 86602023) has the molecular formula C22H17F7N2O5S and a molecular weight of 554.44 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate
PubChem CID86602023
Molecular FormulaC22H17F7N2O5S
Molecular Weight554.44 g/mol
Exact Mass554.07
IUPAC Nameethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)n2nc(-c3cc(C(F)(F)F)ccc3F)cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H17F7N2O5S/c1-3-35-20(32)14-6-4-13(5-7-14)12(2)31-19(36-37(33,34)22(27,28)29)11-18(30-31)16-10-15(21(24,25)26)8-9-17(16)23/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyIOLLTDVMAFEEHN-LBPRGKRZSA-N
XLogP5.72
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 55.72
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 ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate?
The IUPAC name of ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate (CID 86602023) is ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate?
The canonical SMILES for ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate is CCOC(=O)c1ccc([C@H](C)n2nc(-c3cc(C(F)(F)F)ccc3F)cc2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate?
The InChIKey is IOLLTDVMAFEEHN-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17F7N2O5S/c1-3-35-20(32)14-6-4-13(5-7-14)12(2)31-19(36-37(33,34)22(27,28)29)11-18(30-31)16-10-15(21(24,25)26)8-9-17(16)23/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate?
ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate has a molecular weight of 554.44 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate is sourced from PubChem (CID 86602023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).