ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate

C25H19F3N4O5 — CID 138557323

IUPACethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(OC)cccc2o1
InChIInChI=1S/C25H19F3N4O5/c1-3-36-17(33)12-14-19(23-30-20-15(35-2)10-7-11-16(20)37-23)24(34)32-22(29-14)18(13-8-5-4-6-9-13)21(31-32)25(26,27)28/h4-11,31H,3,12H2,1-2H3
InChIKeyNKXQYNJDESCNOQ-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.63
Rot. Bonds6

About ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate

ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate (PubChem CID 138557323) has the molecular formula C25H19F3N4O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
PubChem CID138557323
Molecular FormulaC25H19F3N4O5
Molecular Weight512.44 g/mol
Exact Mass512.13
IUPAC Nameethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(OC)cccc2o1
InChIInChI=1S/C25H19F3N4O5/c1-3-36-17(33)12-14-19(23-30-20-15(35-2)10-7-11-16(20)37-23)24(34)32-22(29-14)18(13-8-5-4-6-9-13)21(31-32)25(26,27)28/h4-11,31H,3,12H2,1-2H3
InChIKeyNKXQYNJDESCNOQ-UHFFFAOYSA-N
XLogP4.63
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate (CID 138557323) is ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate is CCOC(=O)Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(OC)cccc2o1.
What is the InChIKey of ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The InChIKey is NKXQYNJDESCNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O5/c1-3-36-17(33)12-14-19(23-30-20-15(35-2)10-7-11-16(20)37-23)24(34)32-22(29-14)18(13-8-5-4-6-9-13)21(31-32)25(26,27)28/h4-11,31H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate has a molecular weight of 512.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate is sourced from PubChem (CID 138557323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).