4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide
C99H69N29O13 — CID 158725400
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide
SMILESN#Cc1nc(/N=N/c2c(O)c(C(=O)Nc3ccc(CO)cc3)cc3ccccc23)[nH]c1C#N.N#Cc1nc(/N=N/c2c(O)c(C(=O)Nc3ccc(CO)cc3)cc3ccccc23)n(-c2ncccn2)c1C#N.O=Cc1cn[nH]c1/N=N/c1c(O)c(C(=O)Nc2ccc(CO)cc2)cc2ccccc12.[C-]#[N+]c1c(C)nn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(CO)cc2)cc2ccccc12
InChIInChI=1S/C27H17N9O3.C27H20N8O3.C23H15N7O3.C22H17N5O4/c28-13-21-22(14-29)36(26-30-10-3-11-31-26)27(33-21)35-34-23-19-5-2-1-4-17(19)12-20(24(23)38)25(39)32-18-8-6-16(15-37)7-9-18;1-16-22(28-2)25(35(34-16)27-29-12-5-13-30-27)33-32-23-20-7-4-3-6-18(20)14-21(24(23)37)26(38)31-19-10-8-17(15-36)9-11-19;24-10-18-19(11-25)28-23(27-18)30-29-20-16-4-2-1-3-14(16)9-17(21(20)32)22(33)26-15-7-5-13(12-31)6-8-15;28-11-13-5-7-16(8-6-13)24-22(31)18-9-14-3-1-2-4-17(14)19(20(18)30)25-27-21-15(12-29)10-23-26-21/h1-12,37-38H,15H2,(H,32,39);3-14,36-37H,15H2,1H3,(H,31,38);1-9,31-32H,12H2,(H,26,33)(H,27,28);1-10,12,28,30H,11H2,(H,23,26)(H,24,31)/b35-34+;33-32+;30-29+;27-25+
InChIKeyIKKZNQZFOHFNNX-XAUXAICGSA-N
MW1872.83 g/mol
LogP18.38
Rot. Bonds23
About 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide
4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide (PubChem CID 158725400) has the molecular formula C99H69N29O13 and a molecular weight of 1872.83 g/mol. Its IUPAC name is 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide.
Molecular Properties
| Compound Name | 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide |
|---|---|
| PubChem CID | 158725400 |
| Molecular Formula | C99H69N29O13 |
| Molecular Weight | 1872.83 g/mol |
| Exact Mass | 1871.56 |
| IUPAC Name | 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide |
| SMILES | N#Cc1nc(/N=N/c2c(O)c(C(=O)Nc3ccc(CO)cc3)cc3ccccc23)[nH]c1C#N.N#Cc1nc(/N=N/c2c(O)c(C(=O)Nc3ccc(CO)cc3)cc3ccccc23)n(-c2ncccn2)c1C#N.O=Cc1cn[nH]c1/N=N/c1c(O)c(C(=O)Nc2ccc(CO)cc2)cc2ccccc12.[C-]#[N+]c1c(C)nn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(CO)cc2)cc2ccccc12 |
| InChI | InChI=1S/C27H17N9O3.C27H20N8O3.C23H15N7O3.C22H17N5O4/c28-13-21-22(14-29)36(26-30-10-3-11-31-26)27(33-21)35-34-23-19-5-2-1-4-17(19)12-20(24(23)38)25(39)32-18-8-6-16(15-37)7-9-18;1-16-22(28-2)25(35(34-16)27-29-12-5-13-30-27)33-32-23-20-7-4-3-6-18(20)14-21(24(23)37)26(38)31-19-10-8-17(15-36)9-11-19;24-10-18-19(11-25)28-23(27-18)30-29-20-16-4-2-1-3-14(16)9-17(21(20)32)22(33)26-15-7-5-13(12-31)6-8-15;28-11-13-5-7-16(8-6-13)24-22(31)18-9-14-3-1-2-4-17(14)19(20(18)30)25-27-21-15(12-29)10-23-26-21/h1-12,37-38H,15H2,(H,32,39);3-14,36-37H,15H2,1H3,(H,31,38);1-9,31-32H,12H2,(H,26,33)(H,27,28);1-10,12,28,30H,11H2,(H,23,26)(H,24,31)/b35-34+;33-32+;30-29+;27-25+ |
| InChIKey | IKKZNQZFOHFNNX-XAUXAICGSA-N |
| XLogP | 18.38 |
| TPSA | 638.27 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1872.83 |
| LogP ≤ 5 | 18.38 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide?
The IUPAC name of 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide (CID 158725400) is 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide is N#Cc1nc(/N=N/c2c(O)c(C(=O)Nc3ccc(CO)cc3)cc3ccccc23)[nH]c1C#N.N#Cc1nc(/N=N/c2c(O)c(C(=O)Nc3ccc(CO)cc3)cc3ccccc23)n(-c2ncccn2)c1C#N.O=Cc1cn[nH]c1/N=N/c1c(O)c(C(=O)Nc2ccc(CO)cc2)cc2ccccc12.[C-]#[N+]c1c(C)nn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(CO)cc2)cc2ccccc12.
What is the InChIKey of 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide?
The InChIKey is IKKZNQZFOHFNNX-XAUXAICGSA-N. The full InChI is InChI=1S/C27H17N9O3.C27H20N8O3.C23H15N7O3.C22H17N5O4/c28-13-21-22(14-29)36(26-30-10-3-11-31-26)27(33-21)35-34-23-19-5-2-1-4-17(19)12-20(24(23)38)25(39)32-18-8-6-16(15-37)7-9-18;1-16-22(28-2)25(35(34-16)27-29-12-5-13-30-27)33-32-23-20-7-4-3-6-18(20)14-21(24(23)37)26(38)31-19-10-8-17(15-36)9-11-19;24-10-18-19(11-25)28-23(27-18)30-29-20-16-4-2-1-3-14(16)9-17(21(20)32)22(33)26-15-7-5-13(12-31)6-8-15;28-11-13-5-7-16(8-6-13)24-22(31)18-9-14-3-1-2-4-17(14)19(20(18)30)25-27-21-15(12-29)10-23-26-21/h1-12,37-38H,15H2,(H,32,39);3-14,36-37H,15H2,1H3,(H,31,38);1-9,31-32H,12H2,(H,26,33)(H,27,28);1-10,12,28,30H,11H2,(H,23,26)(H,24,31)/b35-34+;33-32+;30-29+;27-25+.
What are the key properties of 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide?
4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide has a molecular weight of 1872.83 g/mol, XLogP of 18.38, 23 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4,5-dicyano-1-pyrimidin-2-ylimidazol-2-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;4-[(4-formyl-1H-pyrazol-5-yl)diazenyl]-3-hydroxy-N-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[(4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 158725400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158725400 — identifiers, structure, computed properties (public domain)
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