ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate

C23H18F3N3O2 — CID 67187684

IUPACethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)nn23)c1
InChIInChI=1S/C23H18F3N3O2/c1-2-31-22(30)17-7-4-6-16(13-17)20-9-10-27-21-14-19(28-29(20)21)12-15-5-3-8-18(11-15)23(24,25)26/h3-11,13-14H,2,12H2,1H3
InChIKeyBGSOAFSAVZUELG-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.18
Rot. Bonds5

About ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate

ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 67187684) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate
PubChem CID67187684
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)nn23)c1
InChIInChI=1S/C23H18F3N3O2/c1-2-31-22(30)17-7-4-6-16(13-17)20-9-10-27-21-14-19(28-29(20)21)12-15-5-3-8-18(11-15)23(24,25)26/h3-11,13-14H,2,12H2,1H3
InChIKeyBGSOAFSAVZUELG-UHFFFAOYSA-N
XLogP5.18
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 67187684) is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate is CCOC(=O)c1cccc(-c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)nn23)c1.
What is the InChIKey of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate?
The InChIKey is BGSOAFSAVZUELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-2-31-22(30)17-7-4-6-16(13-17)20-9-10-27-21-14-19(28-29(20)21)12-15-5-3-8-18(11-15)23(24,25)26/h3-11,13-14H,2,12H2,1H3.
What are the key properties of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate?
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 425.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 67187684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).