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

C22H24Cl3N3O3 — CID 3260134

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

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 3260134) has the molecular formula C22H24Cl3N3O3 and a molecular weight of 484.81 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 3260134
• Molecular Formula: C22H24Cl3N3O3
• Molecular Weight: 484.81 g/mol
• Exact Mass: 483.09
• IUPAC Name: [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C=CC(=O)OCC(=O)N1CCC(C)CC1
• InChI: InChI=1S/C22H24Cl3N3O3/c1-14-7-9-27(10-8-14)20(29)13-31-21(30)6-5-18-15(2)26-28(22(18)25)12-16-3-4-17(23)11-19(16)24/h3-6,11,14H,7-10,12-13H2,1-2H3
• InChIKey: QMCYNAPLJXJWRO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.81
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
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-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 3260134) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

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

The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C=CC(=O)OCC(=O)N1CCC(C)CC1.

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

The InChIKey is QMCYNAPLJXJWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3N3O3/c1-14-7-9-27(10-8-14)20(29)13-31-21(30)6-5-18-15(2)26-28(22(18)25)12-16-3-4-17(23)11-19(16)24/h3-6,11,14H,7-10,12-13H2,1-2H3.

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

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 484.81 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 3260134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).