[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C24H22Cl3N3O3 — CID 3903209

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 3903209) has the molecular formula C24H22Cl3N3O3 and a molecular weight of 506.82 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 3903209
• Molecular Formula: C24H22Cl3N3O3
• Molecular Weight: 506.82 g/mol
• Exact Mass: 505.07
• IUPAC Name: [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1ccc(CNC(=O)COC(=O)C=Cc2c(C)nn(Cc3c(Cl)cccc3Cl)c2Cl)cc1
• InChI: InChI=1S/C24H22Cl3N3O3/c1-15-6-8-17(9-7-15)12-28-22(31)14-33-23(32)11-10-18-16(2)29-30(24(18)27)13-19-20(25)4-3-5-21(19)26/h3-11H,12-14H2,1-2H3,(H,28,31)
• InChIKey: NTBOGAOZPOKTPX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 3903209) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1ccc(CNC(=O)COC(=O)C=Cc2c(C)nn(Cc3c(Cl)cccc3Cl)c2Cl)cc1.

What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is NTBOGAOZPOKTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N3O3/c1-15-6-8-17(9-7-15)12-28-22(31)14-33-23(32)11-10-18-16(2)29-30(24(18)27)13-19-20(25)4-3-5-21(19)26/h3-11H,12-14H2,1-2H3,(H,28,31).

What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 506.82 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 3903209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).