About 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile
6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile (PubChem CID 135979386) has the molecular formula C28H25N17O4
and a molecular weight of 663.62 g/mol. Its IUPAC name is 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile |
|---|
| PubChem CID | 135979386 |
|---|
| Molecular Formula | C28H25N17O4 |
|---|
| Molecular Weight | 663.62 g/mol |
|---|
| Exact Mass | 663.23 |
|---|
| IUPAC Name | 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile |
|---|
| SMILES | [C-]#[N+]c1c(-n2nc(C)c(/N=N/c3c(C(=O)CO)cnn3C)c2N)nc(-n2nc(C)c(/N=N/c3c(C(=O)C=O)cnn3C)c2N)c(C#N)c1C |
|---|
| InChI | InChI=1S/C28H25N17O4/c1-12-15(7-29)25(44-23(30)21(13(2)40-44)36-38-26-16(18(48)10-46)8-33-42(26)5)35-28(20(12)32-4)45-24(31)22(14(3)41-45)37-39-27-17(19(49)11-47)9-34-43(27)6/h8-10,47H,11,30-31H2,1-3,5-6H3/b38-36+,39-37+ |
|---|
| InChIKey | LPYVSRAFGQAWRA-NFSGFYSESA-N |
|---|
| XLogP | 2.82 |
|---|
| TPSA | 285.24 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 20 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 663.62 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 20 |
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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Analyze 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile (CID 135979386) is 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile is [C-]#[N+]c1c(-n2nc(C)c(/N=N/c3c(C(=O)CO)cnn3C)c2N)nc(-n2nc(C)c(/N=N/c3c(C(=O)C=O)cnn3C)c2N)c(C#N)c1C.
What is the InChIKey of 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile?
The InChIKey is LPYVSRAFGQAWRA-NFSGFYSESA-N. The full InChI is InChI=1S/C28H25N17O4/c1-12-15(7-29)25(44-23(30)21(13(2)40-44)36-38-26-16(18(48)10-46)8-33-42(26)5)35-28(20(12)32-4)45-24(31)22(14(3)41-45)37-39-27-17(19(49)11-47)9-34-43(27)6/h8-10,47H,11,30-31H2,1-3,5-6H3/b38-36+,39-37+.
What are the key properties of 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile?
6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile has a molecular weight of 663.62 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-[5-amino-3-methyl-4-[(1-methyl-4-oxaldehydoylpyrazol-5-yl)diazenyl]pyrazol-1-yl]-5-isocyano-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 135979386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).