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

C22H19Cl3N2O3 — CID 5027117

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

2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 5027117) has the molecular formula C22H19Cl3N2O3 and a molecular weight of 465.76 g/mol. Its IUPAC name is 2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 5027117
• Molecular Formula: C22H19Cl3N2O3
• Molecular Weight: 465.76 g/mol
• Exact Mass: 464.05
• IUPAC Name: 2-phenoxyethyl 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)OCCOc1ccccc1
• InChI: InChI=1S/C22H19Cl3N2O3/c1-15-17(10-11-21(28)30-13-12-29-16-6-3-2-4-7-16)22(25)27(26-15)14-18-19(23)8-5-9-20(18)24/h2-11H,12-14H2,1H3
• InChIKey: BFDIYPSLGUNMHH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.76
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 5027117) is 2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

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

The canonical SMILES for 2-phenoxyethyl 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)OCCOc1ccccc1.

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

The InChIKey is BFDIYPSLGUNMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N2O3/c1-15-17(10-11-21(28)30-13-12-29-16-6-3-2-4-7-16)22(25)27(26-15)14-18-19(23)8-5-9-20(18)24/h2-11H,12-14H2,1H3.

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

2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 465.76 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 5027117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).