2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline

C22H15F4N7 — CID 135568267

About 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline

2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 135568267) has the molecular formula C22H15F4N7 and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

• Compound Name: 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
• PubChem CID: 135568267
• Molecular Formula: C22H15F4N7
• Molecular Weight: 453.40 g/mol
• Exact Mass: 453.13
• IUPAC Name: 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
• SMILES: Fc1ccc(C2CC(C(F)(F)F)n3nc(-c4nc5c6ccccc6ncn5n4)cc3N2)cc1
• InChI: InChI=1S/C22H15F4N7/c23-13-7-5-12(6-8-13)16-9-18(22(24,25)26)33-19(28-16)10-17(30-33)20-29-21-14-3-1-2-4-15(14)27-11-32(21)31-20/h1-8,10-11,16,18,28H,9H2
• InChIKey: DDJCOXZOAACNBJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 72.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.40
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?

The IUPAC name of 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 135568267) is 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline.

What is the SMILES notation for 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?

The canonical SMILES for 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline is Fc1ccc(C2CC(C(F)(F)F)n3nc(-c4nc5c6ccccc6ncn5n4)cc3N2)cc1.

What is the InChIKey of 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?

The InChIKey is DDJCOXZOAACNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N7/c23-13-7-5-12(6-8-13)16-9-18(22(24,25)26)33-19(28-16)10-17(30-33)20-29-21-14-3-1-2-4-15(14)27-11-32(21)31-20/h1-8,10-11,16,18,28H,9H2.

What are the key properties of 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?

2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 453.40 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 135568267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).