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

C21H18F4N2O3 — CID 67482779

IUPACethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)N2N=C(c3cc(C(F)(F)F)ccc3F)CC2=O)cc1
InChIInChI=1S/C21H18F4N2O3/c1-3-30-20(29)14-6-4-13(5-7-14)12(2)27-19(28)11-18(26-27)16-10-15(21(23,24)25)8-9-17(16)22/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1
InChIKeyRAZTZVIEFUDSJP-LBPRGKRZSA-N
MW422.38 g/mol
LogP4.72
Rot. Bonds5

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

ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate (PubChem CID 67482779) has the molecular formula C21H18F4N2O3 and a molecular weight of 422.38 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate
PubChem CID67482779
Molecular FormulaC21H18F4N2O3
Molecular Weight422.38 g/mol
Exact Mass422.13
IUPAC Nameethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)N2N=C(c3cc(C(F)(F)F)ccc3F)CC2=O)cc1
InChIInChI=1S/C21H18F4N2O3/c1-3-30-20(29)14-6-4-13(5-7-14)12(2)27-19(28)11-18(26-27)16-10-15(21(23,24)25)8-9-17(16)22/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1
InChIKeyRAZTZVIEFUDSJP-LBPRGKRZSA-N
XLogP4.72
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate?
The IUPAC name of ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate (CID 67482779) is ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate?
The canonical SMILES for ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate is CCOC(=O)c1ccc([C@H](C)N2N=C(c3cc(C(F)(F)F)ccc3F)CC2=O)cc1.
What is the InChIKey of ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate?
The InChIKey is RAZTZVIEFUDSJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F4N2O3/c1-3-30-20(29)14-6-4-13(5-7-14)12(2)27-19(28)11-18(26-27)16-10-15(21(23,24)25)8-9-17(16)22/h4-10,12H,3,11H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate?
ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate has a molecular weight of 422.38 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate is sourced from PubChem (CID 67482779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).