About 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide
3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide (PubChem CID 123645226) has the molecular formula C23H30ClN7O
and a molecular weight of 455.99 g/mol. Its IUPAC name is 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide |
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| PubChem CID | 123645226 |
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| Molecular Formula | C23H30ClN7O |
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| Molecular Weight | 455.99 g/mol |
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| Exact Mass | 455.22 |
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| IUPAC Name | 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide |
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| SMILES | CC(C)C/N=C(\NC(=O)c1cc(C(C)(C)C)nn1C)Nc1cc(-c2ccc(Cl)cc2)[nH]n1 |
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| InChI | InChI=1S/C23H30ClN7O/c1-14(2)13-25-22(27-21(32)18-12-19(23(3,4)5)30-31(18)6)26-20-11-17(28-29-20)15-7-9-16(24)10-8-15/h7-12,14H,13H2,1-6H3,(H3,25,26,27,28,29,32) |
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| InChIKey | IFFJRXGIOWNAHT-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 99.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 455.99 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide (CID 123645226) is 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide is CC(C)C/N=C(\NC(=O)c1cc(C(C)(C)C)nn1C)Nc1cc(-c2ccc(Cl)cc2)[nH]n1.
What is the InChIKey of 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is IFFJRXGIOWNAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O/c1-14(2)13-25-22(27-21(32)18-12-19(23(3,4)5)30-31(18)6)26-20-11-17(28-29-20)15-7-9-16(24)10-8-15/h7-12,14H,13H2,1-6H3,(H3,25,26,27,28,29,32).
What are the key properties of 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 123645226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).