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

C23H20F6N2O6S — CID 86612038

IUPACethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)n2nc(-c3cc(C(F)(F)F)ccc3OC)cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N2O6S/c1-4-36-21(32)15-7-5-14(6-8-15)13(2)31-20(37-38(33,34)23(27,28)29)12-18(30-31)17-11-16(22(24,25)26)9-10-19(17)35-3/h5-13H,4H2,1-3H3/t13-/m0/s1
InChIKeyIXTLVQALFFQWJX-ZDUSSCGKSA-N
MW566.48 g/mol
LogP5.59
Rot. Bonds8

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

ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate (PubChem CID 86612038) has the molecular formula C23H20F6N2O6S and a molecular weight of 566.48 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate
PubChem CID86612038
Molecular FormulaC23H20F6N2O6S
Molecular Weight566.48 g/mol
Exact Mass566.09
IUPAC Nameethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)n2nc(-c3cc(C(F)(F)F)ccc3OC)cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N2O6S/c1-4-36-21(32)15-7-5-14(6-8-15)13(2)31-20(37-38(33,34)23(27,28)29)12-18(30-31)17-11-16(22(24,25)26)9-10-19(17)35-3/h5-13H,4H2,1-3H3/t13-/m0/s1
InChIKeyIXTLVQALFFQWJX-ZDUSSCGKSA-N
XLogP5.59
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.48
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate
CID 86602023
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
CID 46596027
ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
CID 86639602
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 66845875
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
ethane;3-[[4-[1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 143445953
ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 23141481
ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate
CID 91879059
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
3-hydroxy-5-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53228592
ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676258

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate?
The IUPAC name of ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate (CID 86612038) is ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate?
The canonical SMILES for ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate is CCOC(=O)c1ccc([C@H](C)n2nc(-c3cc(C(F)(F)F)ccc3OC)cc2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate?
The InChIKey is IXTLVQALFFQWJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20F6N2O6S/c1-4-36-21(32)15-7-5-14(6-8-15)13(2)31-20(37-38(33,34)23(27,28)29)12-18(30-31)17-11-16(22(24,25)26)9-10-19(17)35-3/h5-13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate?
ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate has a molecular weight of 566.48 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate is sourced from PubChem (CID 86612038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).