ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H20Cl2N4O3 — CID 3949229

About ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 3949229) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 3949229
• Molecular Formula: C23H20Cl2N4O3
• Molecular Weight: 471.34 g/mol
• Exact Mass: 470.09
• IUPAC Name: ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)C(C#N)=Cc2c(C)nn(-c3cccc(Cl)c3)c2Cl)c1C
• InChI: InChI=1S/C23H20Cl2N4O3/c1-5-32-23(31)19-12(2)20(27-14(19)4)21(30)15(11-26)9-18-13(3)28-29(22(18)25)17-8-6-7-16(24)10-17/h6-10,27H,5H2,1-4H3
• InChIKey: HQPZPYDPXUVMSP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 100.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 3949229) is ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C#N)=Cc2c(C)nn(-c3cccc(Cl)c3)c2Cl)c1C.

What is the InChIKey of ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is HQPZPYDPXUVMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3/c1-5-32-23(31)19-12(2)20(27-14(19)4)21(30)15(11-26)9-18-13(3)28-29(22(18)25)17-8-6-7-16(24)10-17/h6-10,27H,5H2,1-4H3.

What are the key properties of ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 471.34 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3949229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).