1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide

C25H28Cl2N6O3 — CID 66863165

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide (PubChem CID 66863165) has the molecular formula C25H28Cl2N6O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide
• PubChem CID: 66863165
• Molecular Formula: C25H28Cl2N6O3
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide
• SMILES: CCNC(=O)NCCOc1c(C(=O)NN2CCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C25H28Cl2N6O3/c1-2-28-25(35)29-13-16-36-23-21(24(34)31-32-14-5-6-15-32)30-33(20-8-4-3-7-19(20)27)22(23)17-9-11-18(26)12-10-17/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,31,34)(H2,28,29,35)
• InChIKey: ZDSBVGULFYUNNF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide?

The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide (CID 66863165) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide.

What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide?

The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide is CCNC(=O)NCCOc1c(C(=O)NN2CCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide?

The InChIKey is ZDSBVGULFYUNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O3/c1-2-28-25(35)29-13-16-36-23-21(24(34)31-32-14-5-6-15-32)30-33(20-8-4-3-7-19(20)27)22(23)17-9-11-18(26)12-10-17/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,31,34)(H2,28,29,35).

What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide?

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide has a molecular weight of 531.44 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 66863165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).