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

C22H26Cl3N3O3 — CID 5029145

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

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 5029145) has the molecular formula C22H26Cl3N3O3 and a molecular weight of 486.83 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 5029145
• Molecular Formula: C22H26Cl3N3O3
• Molecular Weight: 486.83 g/mol
• Exact Mass: 485.10
• IUPAC Name: [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C=CC(=O)OCC(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C22H26Cl3N3O3/c1-13(2)28(14(3)4)20(29)12-31-21(30)10-9-16-15(5)26-27(22(16)25)11-17-18(23)7-6-8-19(17)24/h6-10,13-14H,11-12H2,1-5H3
• InChIKey: RJNPKKZXFDLJJW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.83
LogP ≤ 5	5.40
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-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 5029145) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

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

The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C=CC(=O)OCC(=O)N(C(C)C)C(C)C.

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

The InChIKey is RJNPKKZXFDLJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3N3O3/c1-13(2)28(14(3)4)20(29)12-31-21(30)10-9-16-15(5)26-27(22(16)25)11-17-18(23)7-6-8-19(17)24/h6-10,13-14H,11-12H2,1-5H3.

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

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 486.83 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 5029145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).