methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate

C24H23N5O6 — CID 88863981

About methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate

methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate (PubChem CID 88863981) has the molecular formula C24H23N5O6 and a molecular weight of 477.48 g/mol. Its IUPAC name is methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate
• PubChem CID: 88863981
• Molecular Formula: C24H23N5O6
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.16
• IUPAC Name: methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate
• SMILES: COC(=O)c1ccc(C(=O)N/N=C(\C)c2nn(C)c(-c3ccc4c(c3)CCC4)c2O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H23N5O6/c1-13(25-26-23(31)17-9-10-18(24(32)35-3)19(12-17)29(33)34)20-22(30)21(28(2)27-20)16-8-7-14-5-4-6-15(14)11-16/h7-12,30H,4-6H2,1-3H3,(H,26,31)/b25-13+
• InChIKey: RQJFIRCYNXUTQO-DHRITJCHSA-N
• XLogP: 3.13
• TPSA: 148.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate?

The IUPAC name of methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate (CID 88863981) is methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate.

What is the SMILES notation for methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate?

The canonical SMILES for methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate is COC(=O)c1ccc(C(=O)N/N=C(\C)c2nn(C)c(-c3ccc4c(c3)CCC4)c2O)cc1[N+](=O)[O-].

What is the InChIKey of methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate?

The InChIKey is RQJFIRCYNXUTQO-DHRITJCHSA-N. The full InChI is InChI=1S/C24H23N5O6/c1-13(25-26-23(31)17-9-10-18(24(32)35-3)19(12-17)29(33)34)20-22(30)21(28(2)27-20)16-8-7-14-5-4-6-15(14)11-16/h7-12,30H,4-6H2,1-3H3,(H,26,31)/b25-13+.

What are the key properties of methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate?

methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate has a molecular weight of 477.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate is sourced from PubChem (CID 88863981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).