7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

C24H20F3N3O3 — CID 70796719

About 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 70796719) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
• PubChem CID: 70796719
• Molecular Formula: C24H20F3N3O3
• Molecular Weight: 455.44 g/mol
• Exact Mass: 455.15
• IUPAC Name: 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
• SMILES: CC1OC(C(C)(Oc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)O1
• InChI: InChI=1S/C24H20F3N3O3/c1-15-31-22(32-15)23(2,33-18-6-4-3-5-7-18)20-12-13-28-21-19(14-29-30(20)21)16-8-10-17(11-9-16)24(25,26)27/h3-15,22H,1-2H3
• InChIKey: SMJYMMBANVGFIK-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 57.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.44
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 70796719) is 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is CC1OC(C(C)(Oc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)O1.

What is the InChIKey of 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?

The InChIKey is SMJYMMBANVGFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-15-31-22(32-15)23(2,33-18-6-4-3-5-7-18)20-12-13-28-21-19(14-29-30(20)21)16-8-10-17(11-9-16)24(25,26)27/h3-15,22H,1-2H3.

What are the key properties of 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?

7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 455.44 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 70796719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).