2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole

C23H16F3N5O — CID 4773660

IUPAC2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(-c4nnc(-c5ccccc5)o4)cc3n2)cc1C
InChIInChI=1S/C23H16F3N5O/c1-13-8-9-16(10-14(13)2)17-11-19(23(24,25)26)31-20(27-17)12-18(30-31)22-29-28-21(32-22)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyYPLGXWZEHUAAHW-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.75
Rot. Bonds3

About 2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole

2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 4773660) has the molecular formula C23H16F3N5O and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole
PubChem CID4773660
Molecular FormulaC23H16F3N5O
Molecular Weight435.41 g/mol
Exact Mass435.13
IUPAC Name2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(-c4nnc(-c5ccccc5)o4)cc3n2)cc1C
InChIInChI=1S/C23H16F3N5O/c1-13-8-9-16(10-14(13)2)17-11-19(23(24,25)26)31-20(27-17)12-18(30-31)22-29-28-21(32-22)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyYPLGXWZEHUAAHW-UHFFFAOYSA-N
XLogP5.75
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole (CID 4773660) is 2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole is Cc1ccc(-c2cc(C(F)(F)F)n3nc(-c4nnc(-c5ccccc5)o4)cc3n2)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is YPLGXWZEHUAAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O/c1-13-8-9-16(10-14(13)2)17-11-19(23(24,25)26)31-20(27-17)12-18(30-31)22-29-28-21(32-22)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole?
2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 435.41 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 4773660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).