[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C21H23Cl2N3O4 — CID 6081137

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 6081137) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 6081137
• Molecular Formula: C21H23Cl2N3O4
• Molecular Weight: 452.34 g/mol
• Exact Mass: 451.11
• IUPAC Name: [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC1CCCO1
• InChI: InChI=1S/C21H23Cl2N3O4/c1-14-17(21(23)26(25-14)12-15-5-2-3-7-18(15)22)8-9-20(28)30-13-19(27)24-11-16-6-4-10-29-16/h2-3,5,7-9,16H,4,6,10-13H2,1H3,(H,24,27)/b9-8+
• InChIKey: NBUSPYBKCPRNIN-CMDGGOBGSA-N
• XLogP: 3.40
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.34
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 6081137) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC1CCCO1.

What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is NBUSPYBKCPRNIN-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c1-14-17(21(23)26(25-14)12-15-5-2-3-7-18(15)22)8-9-20(28)30-13-19(27)24-11-16-6-4-10-29-16/h2-3,5,7-9,16H,4,6,10-13H2,1H3,(H,24,27)/b9-8+.

What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 452.34 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6081137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).