4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

C28H27N5O8 — CID 98424852

About 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (PubChem CID 98424852) has the molecular formula C28H27N5O8 and a molecular weight of 561.55 g/mol. Its IUPAC name is 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
• PubChem CID: 98424852
• Molecular Formula: C28H27N5O8
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.19
• IUPAC Name: 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
• SMILES: COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C28H27N5O8/c1-40-15-14-30(28(35)20-8-12-24(41-2)13-9-20)18-27(34)31-26(21-4-3-5-23(16-21)33(38)39)17-25(29-31)19-6-10-22(11-7-19)32(36)37/h3-13,16,26H,14-15,17-18H2,1-2H3/t26-/m0/s1
• InChIKey: AYJQTYNSWOOEHU-SANMLTNESA-N
• XLogP: 3.98
• TPSA: 157.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The IUPAC name of 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (CID 98424852) is 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(OC)cc1.

What is the InChIKey of 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The InChIKey is AYJQTYNSWOOEHU-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N5O8/c1-40-15-14-30(28(35)20-8-12-24(41-2)13-9-20)18-27(34)31-26(21-4-3-5-23(16-21)33(38)39)17-25(29-31)19-6-10-22(11-7-19)32(36)37/h3-13,16,26H,14-15,17-18H2,1-2H3/t26-/m0/s1.

What are the key properties of 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide has a molecular weight of 561.55 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 98424852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).