[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C29H19Cl2N3O7 — CID 98415281

About [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 98415281) has the molecular formula C29H19Cl2N3O7 and a molecular weight of 592.39 g/mol. Its IUPAC name is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

• Compound Name: [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
• PubChem CID: 98415281
• Molecular Formula: C29H19Cl2N3O7
• Molecular Weight: 592.39 g/mol
• Exact Mass: 591.06
• IUPAC Name: [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
• SMILES: O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H19Cl2N3O7/c30-19-10-7-17(8-11-19)23-15-25(26-6-3-13-40-26)33(32-23)27(35)16-41-29(37)21-5-2-1-4-20(21)28(36)18-9-12-22(31)24(14-18)34(38)39/h1-14,25H,15-16H2/t25-/m1/s1
• InChIKey: UWSPTYVBRIHUMX-RUZDIDTESA-N
• XLogP: 6.26
• TPSA: 132.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.39
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

The IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 98415281) is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

What is the SMILES notation for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

The canonical SMILES for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

The InChIKey is UWSPTYVBRIHUMX-RUZDIDTESA-N. The full InChI is InChI=1S/C29H19Cl2N3O7/c30-19-10-7-17(8-11-19)23-15-25(26-6-3-13-40-26)33(32-23)27(35)16-41-29(37)21-5-2-1-4-20(21)28(36)18-9-12-22(31)24(14-18)34(38)39/h1-14,25H,15-16H2/t25-/m1/s1.

What are the key properties of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 592.39 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 98415281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).