About 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 12056762) has the molecular formula C23H15ClF3N7O2
and a molecular weight of 513.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
Molecular Properties
| Compound Name | 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide |
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| PubChem CID | 12056762 |
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| Molecular Formula | C23H15ClF3N7O2 |
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| Molecular Weight | 513.87 g/mol |
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| Exact Mass | 513.09 |
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| IUPAC Name | 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide |
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| SMILES | N#CCN(C(=O)N1CC(n2cc(C#N)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1 |
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| InChI | InChI=1S/C23H15ClF3N7O2/c24-17-3-1-16(2-4-17)21-20(33-13-15(11-29)12-30-33)14-34(31-21)22(35)32(10-9-28)18-5-7-19(8-6-18)36-23(25,26)27/h1-8,12-13,20H,10,14H2 |
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| InChIKey | WQHZMWHOCNTYGN-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 110.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.87 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 12056762) is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is N#CCN(C(=O)N1CC(n2cc(C#N)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is WQHZMWHOCNTYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N7O2/c24-17-3-1-16(2-4-17)21-20(33-13-15(11-29)12-30-33)14-34(31-21)22(35)32(10-9-28)18-5-7-19(8-6-18)36-23(25,26)27/h1-8,12-13,20H,10,14H2.
What are the key properties of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 513.87 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 12056762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).