About 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea
1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea (PubChem CID 18335329) has the molecular formula C37H36ClN11O
and a molecular weight of 686.22 g/mol. Its IUPAC name is 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea.
Molecular Properties
| Compound Name | 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea |
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| PubChem CID | 18335329 |
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| Molecular Formula | C37H36ClN11O |
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| Molecular Weight | 686.22 g/mol |
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| Exact Mass | 685.28 |
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| IUPAC Name | 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea |
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| SMILES | [C-]#[N+]c1cc(Cl)c(-n2nc(-c3ccccc3)c(C#N)c2/N=N/c2ccc(N(CCC#N)CCCCCCCC)cc2NC(=O)NC)cc1C#N |
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| InChI | InChI=1S/C37H36ClN11O/c1-4-5-6-7-8-12-19-48(20-13-18-39)28-16-17-31(33(22-28)44-37(50)43-3)45-46-36-29(25-41)35(26-14-10-9-11-15-26)47-49(36)34-21-27(24-40)32(42-2)23-30(34)38/h9-11,14-17,21-23H,4-8,12-13,19-20H2,1,3H3,(H2,43,44,50)/b46-45+ |
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| InChIKey | FEBXMPHXECZIBO-XVIFHXHVSA-N |
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| XLogP | 9.73 |
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| TPSA | 162.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 686.22 |
| LogP ≤ 5 | 9.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Analyze 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea?
The IUPAC name of 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea (CID 18335329) is 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea.
What is the SMILES notation for 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea?
The canonical SMILES for 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea is [C-]#[N+]c1cc(Cl)c(-n2nc(-c3ccccc3)c(C#N)c2/N=N/c2ccc(N(CCC#N)CCCCCCCC)cc2NC(=O)NC)cc1C#N.
What is the InChIKey of 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea?
The InChIKey is FEBXMPHXECZIBO-XVIFHXHVSA-N. The full InChI is InChI=1S/C37H36ClN11O/c1-4-5-6-7-8-12-19-48(20-13-18-39)28-16-17-31(33(22-28)44-37(50)43-3)45-46-36-29(25-41)35(26-14-10-9-11-15-26)47-49(36)34-21-27(24-40)32(42-2)23-30(34)38/h9-11,14-17,21-23H,4-8,12-13,19-20H2,1,3H3,(H2,43,44,50)/b46-45+.
What are the key properties of 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea?
1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea has a molecular weight of 686.22 g/mol, XLogP of 9.73, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2-chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea is sourced from PubChem (CID 18335329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).