dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

C29H24N4O8 — CID 10745354

About dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (PubChem CID 10745354) has the molecular formula C29H24N4O8 and a molecular weight of 556.53 g/mol. Its IUPAC name is dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
• PubChem CID: 10745354
• Molecular Formula: C29H24N4O8
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.16
• IUPAC Name: dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H24N4O8/c1-40-28(36)21-23(18-13-15-20(16-14-18)33(38)39)31-24(17-9-5-3-6-10-17)22(27(35)32(31)25(21)29(37)41-2)30-26(34)19-11-7-4-8-12-19/h3-16,22-24H,1-2H3,(H,30,34)/t22-,23+,24-/m1/s1
• InChIKey: LJDAODVBSFCXNZ-TZRRMPRUSA-N
• XLogP: 2.85
• TPSA: 148.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
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 dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?

The IUPAC name of dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (CID 10745354) is dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

What is the SMILES notation for dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?

The canonical SMILES for dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?

The InChIKey is LJDAODVBSFCXNZ-TZRRMPRUSA-N. The full InChI is InChI=1S/C29H24N4O8/c1-40-28(36)21-23(18-13-15-20(16-14-18)33(38)39)31-24(17-9-5-3-6-10-17)22(27(35)32(31)25(21)29(37)41-2)30-26(34)19-11-7-4-8-12-19/h3-16,22-24H,1-2H3,(H,30,34)/t22-,23+,24-/m1/s1.

What are the key properties of dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?

dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate has a molecular weight of 556.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is sourced from PubChem (CID 10745354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).