[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C25H21Cl2F4N5O — CID 135547981

About [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 135547981) has the molecular formula C25H21Cl2F4N5O and a molecular weight of 554.38 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
• PubChem CID: 135547981
• Molecular Formula: C25H21Cl2F4N5O
• Molecular Weight: 554.38 g/mol
• Exact Mass: 553.11
• IUPAC Name: [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
• SMILES: CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
• InChI: InChI=1S/C25H21Cl2F4N5O/c1-14-22(24(37)35-10-8-34(9-11-35)17-5-3-16(28)4-6-17)23(15-2-7-18(26)19(27)12-15)36-21(32-14)13-20(33-36)25(29,30)31/h2-7,12-13,23,32H,8-11H2,1H3
• InChIKey: PIJCNMUFJKLJDM-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.38
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 135547981) is [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1.

What is the InChIKey of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

The InChIKey is PIJCNMUFJKLJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F4N5O/c1-14-22(24(37)35-10-8-34(9-11-35)17-5-3-16(28)4-6-17)23(15-2-7-18(26)19(27)12-15)36-21(32-14)13-20(33-36)25(29,30)31/h2-7,12-13,23,32H,8-11H2,1H3.

What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?

[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 554.38 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 135547981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).