2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C25H18F3N3OS — CID 2276496

IUPAC2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccccc1-c1c(Cc2ccccc2)nn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIInChI=1S/C25H18F3N3OS/c1-32-20-11-6-5-10-17(20)23-19(14-16-8-3-2-4-9-16)30-31-22(25(26,27)28)15-18(29-24(23)31)21-12-7-13-33-21/h2-13,15H,14H2,1H3
InChIKeyBCIGBNAYVGEHII-UHFFFAOYSA-N
MW465.50 g/mol
LogP6.74
Rot. Bonds5

About 2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 2276496) has the molecular formula C25H18F3N3OS and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID2276496
Molecular FormulaC25H18F3N3OS
Molecular Weight465.50 g/mol
Exact Mass465.11
IUPAC Name2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccccc1-c1c(Cc2ccccc2)nn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIInChI=1S/C25H18F3N3OS/c1-32-20-11-6-5-10-17(20)23-19(14-16-8-3-2-4-9-16)30-31-22(25(26,27)28)15-18(29-24(23)31)21-12-7-13-33-21/h2-13,15H,14H2,1H3
InChIKeyBCIGBNAYVGEHII-UHFFFAOYSA-N
XLogP6.74
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 2276496) is 2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is COc1ccccc1-c1c(Cc2ccccc2)nn2c(C(F)(F)F)cc(-c3cccs3)nc12.
What is the InChIKey of 2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is BCIGBNAYVGEHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3OS/c1-32-20-11-6-5-10-17(20)23-19(14-16-8-3-2-4-9-16)30-31-22(25(26,27)28)15-18(29-24(23)31)21-12-7-13-33-21/h2-13,15H,14H2,1H3.
What are the key properties of 2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 465.50 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-methoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2276496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).