5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C26H17BrF3N3O — CID 118986635

IUPAC5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc(Br)cc2)nc2c(-c3ccccc3)c(COc3ccccc3)nn12
InChIInChI=1S/C26H17BrF3N3O/c27-19-13-11-17(12-14-19)21-15-23(26(28,29)30)33-25(31-21)24(18-7-3-1-4-8-18)22(32-33)16-34-20-9-5-2-6-10-20/h1-15H,16H2
InChIKeyWVFGLAYKHBTSNA-UHFFFAOYSA-N
MW524.34 g/mol
LogP7.42
Rot. Bonds5

About 5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 118986635) has the molecular formula C26H17BrF3N3O and a molecular weight of 524.34 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID118986635
Molecular FormulaC26H17BrF3N3O
Molecular Weight524.34 g/mol
Exact Mass523.05
IUPAC Name5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc(Br)cc2)nc2c(-c3ccccc3)c(COc3ccccc3)nn12
InChIInChI=1S/C26H17BrF3N3O/c27-19-13-11-17(12-14-19)21-15-23(26(28,29)30)33-25(31-21)24(18-7-3-1-4-8-18)22(32-33)16-34-20-9-5-2-6-10-20/h1-15H,16H2
InChIKeyWVFGLAYKHBTSNA-UHFFFAOYSA-N
XLogP7.42
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.34
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 118986635) is 5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2c(-c3ccccc3)c(COc3ccccc3)nn12.
What is the InChIKey of 5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is WVFGLAYKHBTSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrF3N3O/c27-19-13-11-17(12-14-19)21-15-23(26(28,29)30)33-25(31-21)24(18-7-3-1-4-8-18)22(32-33)16-34-20-9-5-2-6-10-20/h1-15H,16H2.
What are the key properties of 5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 524.34 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118986635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).