tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate

C23H21F3N2O4 — CID 157339411

IUPACtert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cc(CC(=O)Oc3ccccc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H21F3N2O4/c1-22(2,3)32-21(30)28-14-17(13-27-28)16-9-15(10-18(12-16)23(24,25)26)11-20(29)31-19-7-5-4-6-8-19/h4-10,12-14H,11H2,1-3H3
InChIKeyLBUKCZVDBOLSGC-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.50
Rot. Bonds4

About tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate

tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate (PubChem CID 157339411) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
PubChem CID157339411
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Nametert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cc(CC(=O)Oc3ccccc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H21F3N2O4/c1-22(2,3)32-21(30)28-14-17(13-27-28)16-9-15(10-18(12-16)23(24,25)26)11-20(29)31-19-7-5-4-6-8-19/h4-10,12-14H,11H2,1-3H3
InChIKeyLBUKCZVDBOLSGC-UHFFFAOYSA-N
XLogP5.50
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate (CID 157339411) is tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cc(CC(=O)Oc3ccccc3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The InChIKey is LBUKCZVDBOLSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-22(2,3)32-21(30)28-14-17(13-27-28)16-9-15(10-18(12-16)23(24,25)26)11-20(29)31-19-7-5-4-6-8-19/h4-10,12-14H,11H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-oxo-2-phenoxyethyl)-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 157339411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).