tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate

C26H23FN4O4 — CID 67034792

IUPACtert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cnn3ccc(N4C(=O)OCC4c4ccc(F)cc4)nc23)cc1
InChIInChI=1S/C26H23FN4O4/c1-26(2,3)35-24(32)18-6-4-16(5-7-18)20-14-28-30-13-12-22(29-23(20)30)31-21(15-34-25(31)33)17-8-10-19(27)11-9-17/h4-14,21H,15H2,1-3H3
InChIKeyCSHGXFLSFLUQAT-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate

tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate (PubChem CID 67034792) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
PubChem CID67034792
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Nametert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cnn3ccc(N4C(=O)OCC4c4ccc(F)cc4)nc23)cc1
InChIInChI=1S/C26H23FN4O4/c1-26(2,3)35-24(32)18-6-4-16(5-7-18)20-14-28-30-13-12-22(29-23(20)30)31-21(15-34-25(31)33)17-8-10-19(27)11-9-17/h4-14,21H,15H2,1-3H3
InChIKeyCSHGXFLSFLUQAT-UHFFFAOYSA-N
XLogP5.19
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The IUPAC name of tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate (CID 67034792) is tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The canonical SMILES for tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2cnn3ccc(N4C(=O)OCC4c4ccc(F)cc4)nc23)cc1.
What is the InChIKey of tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
The InChIKey is CSHGXFLSFLUQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4/c1-26(2,3)35-24(32)18-6-4-16(5-7-18)20-14-28-30-13-12-22(29-23(20)30)31-21(15-34-25(31)33)17-8-10-19(27)11-9-17/h4-14,21H,15H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate?
tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate has a molecular weight of 474.49 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 67034792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).