[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone

C27H27Cl2N5O — CID 19518857

About [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone (PubChem CID 19518857) has the molecular formula C27H27Cl2N5O and a molecular weight of 508.45 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone
• PubChem CID: 19518857
• Molecular Formula: C27H27Cl2N5O
• Molecular Weight: 508.45 g/mol
• Exact Mass: 507.16
• IUPAC Name: [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone
• SMILES: CCn1cc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c3ccccc3n2)c(C)n1
• InChI: InChI=1S/C27H27Cl2N5O/c1-3-34-17-23(18(2)31-34)26-15-22(21-6-4-5-7-25(21)30-26)27(35)33-12-10-32(11-13-33)16-19-8-9-20(28)14-24(19)29/h4-9,14-15,17H,3,10-13,16H2,1-2H3
• InChIKey: PGOCPDRGKUIURK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone?

The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone (CID 19518857) is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone.

What is the SMILES notation for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone?

The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone is CCn1cc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c3ccccc3n2)c(C)n1.

What is the InChIKey of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone?

The InChIKey is PGOCPDRGKUIURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O/c1-3-34-17-23(18(2)31-34)26-15-22(21-6-4-5-7-25(21)30-26)27(35)33-12-10-32(11-13-33)16-19-8-9-20(28)14-24(19)29/h4-9,14-15,17H,3,10-13,16H2,1-2H3.

What are the key properties of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone?

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone has a molecular weight of 508.45 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 19518857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).