About 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide
4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 46226268) has the molecular formula C25H20Cl2FN5O
and a molecular weight of 496.37 g/mol. Its IUPAC name is 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide |
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| PubChem CID | 46226268 |
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| Molecular Formula | C25H20Cl2FN5O |
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| Molecular Weight | 496.37 g/mol |
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| Exact Mass | 495.10 |
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| IUPAC Name | 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide |
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| SMILES | [H]/N=C(\N)Cc1c(C(=O)NCc2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C25H20Cl2FN5O/c26-17-9-7-16(8-10-17)24-19(13-22(29)30)23(32-33(24)21-4-2-1-3-20(21)27)25(34)31-14-15-5-11-18(28)12-6-15/h1-12H,13-14H2,(H3,29,30)(H,31,34) |
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| InChIKey | ILPZCGQJSUUWOC-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 96.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.37 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide (CID 46226268) is 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide is [H]/N=C(\N)Cc1c(C(=O)NCc2ccc(F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is ILPZCGQJSUUWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN5O/c26-17-9-7-16(8-10-17)24-19(13-22(29)30)23(32-33(24)21-4-2-1-3-20(21)27)25(34)31-14-15-5-11-18(28)12-6-15/h1-12H,13-14H2,(H3,29,30)(H,31,34).
What are the key properties of 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide?
4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 496.37 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 46226268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).