2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C24H25ClN2O3 — CID 71953387

About 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 71953387) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 71953387
• Molecular Formula: C24H25ClN2O3
• Molecular Weight: 424.93 g/mol
• Exact Mass: 424.16
• IUPAC Name: 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1ccccc1OCCOC(=O)C=Cc1c(C)nn(Cc2ccccc2Cl)c1C
• InChI: InChI=1S/C24H25ClN2O3/c1-17-8-4-7-11-23(17)29-14-15-30-24(28)13-12-21-18(2)26-27(19(21)3)16-20-9-5-6-10-22(20)25/h4-13H,14-16H2,1-3H3
• InChIKey: FOTRWCJFBRHVEJ-UHFFFAOYSA-N
• XLogP: 5.15
• 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	424.93
LogP ≤ 5	5.15
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-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 71953387) is 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1ccccc1OCCOC(=O)C=Cc1c(C)nn(Cc2ccccc2Cl)c1C.

What is the InChIKey of 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

The InChIKey is FOTRWCJFBRHVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-17-8-4-7-11-23(17)29-14-15-30-24(28)13-12-21-18(2)26-27(19(21)3)16-20-9-5-6-10-22(20)25/h4-13H,14-16H2,1-3H3.

What are the key properties of 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 424.93 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 71953387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).