methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate

C37H28N8O7 — CID 136642037

About methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate

methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 136642037) has the molecular formula C37H28N8O7 and a molecular weight of 696.68 g/mol. Its IUPAC name is methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
• PubChem CID: 136642037
• Molecular Formula: C37H28N8O7
• Molecular Weight: 696.68 g/mol
• Exact Mass: 696.21
• IUPAC Name: methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(NC=O)cc2)cc2cc(C(=O)Nc3ccc(NC=O)cc3)ccc12
• InChI: InChI=1S/C37H28N8O7/c1-52-37(51)31-19-40-45(28-5-3-2-4-6-28)34(31)44-43-32-29-16-7-22(35(49)41-26-12-8-24(9-13-26)38-20-46)17-23(29)18-30(33(32)48)36(50)42-27-14-10-25(11-15-27)39-21-47/h2-21,48H,1H3,(H,38,46)(H,39,47)(H,41,49)(H,42,50)/b44-43+
• InChIKey: HXVYPLOKFYLKPJ-VGFSZAGXSA-N
• XLogP: 6.57
• TPSA: 205.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.68
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (CID 136642037) is methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(NC=O)cc2)cc2cc(C(=O)Nc3ccc(NC=O)cc3)ccc12.

What is the InChIKey of methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

The InChIKey is HXVYPLOKFYLKPJ-VGFSZAGXSA-N. The full InChI is InChI=1S/C37H28N8O7/c1-52-37(51)31-19-40-45(28-5-3-2-4-6-28)34(31)44-43-32-29-16-7-22(35(49)41-26-12-8-24(9-13-26)38-20-46)17-23(29)18-30(33(32)48)36(50)42-27-14-10-25(11-15-27)39-21-47/h2-21,48H,1H3,(H,38,46)(H,39,47)(H,41,49)(H,42,50)/b44-43+.

What are the key properties of methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?

methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 696.68 g/mol, XLogP of 6.57, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3,6-bis[(4-formamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 136642037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).