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

C25H22Cl2F3N5O — CID 135843863

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

[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 135843863) has the molecular formula C25H22Cl2F3N5O and a molecular weight of 536.39 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 135843863
• Molecular Formula: C25H22Cl2F3N5O
• Molecular Weight: 536.39 g/mol
• Exact Mass: 535.12
• IUPAC Name: [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: CC1=C(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
• InChI: InChI=1S/C25H22Cl2F3N5O/c1-15-22(23(35-21(32-15)8-9-31-35)16-2-7-19(26)20(27)14-16)24(36)34-12-10-33(11-13-34)18-5-3-17(4-6-18)25(28,29)30/h2-9,14,23,32H,10-13H2,1H3
• InChIKey: XTJMSHZAJYVDFV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.39
LogP ≤ 5	5.85
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-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 135843863) is [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

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

The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CC1=C(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1.

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

The InChIKey is XTJMSHZAJYVDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5O/c1-15-22(23(35-21(32-15)8-9-31-35)16-2-7-19(26)20(27)14-16)24(36)34-12-10-33(11-13-34)18-5-3-17(4-6-18)25(28,29)30/h2-9,14,23,32H,10-13H2,1H3.

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

[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 536.39 g/mol, XLogP of 5.85, 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-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 135843863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).