About 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid
2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid (PubChem CID 87990318) has the molecular formula C30H28N6O4
and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid.
Molecular Properties
| Compound Name | 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid |
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| PubChem CID | 87990318 |
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| Molecular Formula | C30H28N6O4 |
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| Molecular Weight | 536.59 g/mol |
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| Exact Mass | 536.22 |
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| IUPAC Name | 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid |
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| SMILES | Cn1ncc(Nc2c(NCCNC(=O)O)c(=O)c2=O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C30H28N6O4/c1-36-28(23(19-33-36)34-25-24(26(37)27(25)38)31-17-18-32-29(39)40)35-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,31-32,34-35H,17-18H2,1H3,(H,39,40) |
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| InChIKey | ZLSMSKJBOUMVML-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 137.38 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.59 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid (CID 87990318) is 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid is Cn1ncc(Nc2c(NCCNC(=O)O)c(=O)c2=O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid?
The InChIKey is ZLSMSKJBOUMVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O4/c1-36-28(23(19-33-36)34-25-24(26(37)27(25)38)31-17-18-32-29(39)40)35-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,31-32,34-35H,17-18H2,1H3,(H,39,40).
What are the key properties of 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid?
2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid has a molecular weight of 536.59 g/mol, XLogP of 3.84, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid is sourced from PubChem (CID 87990318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).