About 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (PubChem CID 21366579) has the molecular formula C30H28N6O3S
and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide |
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| PubChem CID | 21366579 |
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| Molecular Formula | C30H28N6O3S |
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| Molecular Weight | 552.66 g/mol |
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| Exact Mass | 552.19 |
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| IUPAC Name | 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide |
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| SMILES | [H]/N=C(/c1cc2ccccc2cc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)N(C)C |
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| InChI | InChI=1S/C30H28N6O3S/c1-19-16-27(36(34-19)26-18-22-9-5-4-8-21(22)17-25(26)29(31)35(2)3)30(37)33-23-14-12-20(13-15-23)24-10-6-7-11-28(24)40(32,38)39/h4-18,31H,1-3H3,(H,33,37)(H2,32,38,39)/b31-29- |
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| InChIKey | HESYTYCEOYCFRH-YCNYHXFESA-N |
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| XLogP | 4.79 |
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| TPSA | 134.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 552.66 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (CID 21366579) is 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is [H]/N=C(/c1cc2ccccc2cc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)N(C)C.
What is the InChIKey of 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is HESYTYCEOYCFRH-YCNYHXFESA-N. The full InChI is InChI=1S/C30H28N6O3S/c1-19-16-27(36(34-19)26-18-22-9-5-4-8-21(22)17-25(26)29(31)35(2)3)30(37)33-23-14-12-20(13-15-23)24-10-6-7-11-28(24)40(32,38)39/h4-18,31H,1-3H3,(H,33,37)(H2,32,38,39)/b31-29-.
What are the key properties of 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 552.66 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N,N-dimethylcarbamimidoyl)naphthalen-2-yl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 21366579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).