4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide

C24H19Cl2N3O3 — CID 70409603

About 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide

4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70409603) has the molecular formula C24H19Cl2N3O3 and a molecular weight of 468.34 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
• PubChem CID: 70409603
• Molecular Formula: C24H19Cl2N3O3
• Molecular Weight: 468.34 g/mol
• Exact Mass: 467.08
• IUPAC Name: 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCCO2)N1CC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C24H19Cl2N3O3/c25-17-5-1-15(2-6-17)20-14-29(28-23(20)16-3-7-18(26)8-4-16)24(30)27-19-9-10-21-22(13-19)32-12-11-31-21/h1-10,13,28H,11-12,14H2,(H,27,30)
• InChIKey: UIVDOYACBJODGT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.34
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide?

The IUPAC name of 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide (CID 70409603) is 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide.

What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide?

The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)N1CC(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)N1.

What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide?

The InChIKey is UIVDOYACBJODGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3/c25-17-5-1-15(2-6-17)20-14-29(28-23(20)16-3-7-18(26)8-4-16)24(30)27-19-9-10-21-22(13-19)32-12-11-31-21/h1-10,13,28H,11-12,14H2,(H,27,30).

What are the key properties of 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide?

4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 468.34 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70409603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).