About (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine
(Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine (PubChem CID 144720990) has the molecular formula C21H19BrF5N5O
and a molecular weight of 532.31 g/mol. Its IUPAC name is (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine.
Molecular Properties
| Compound Name | (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine |
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| PubChem CID | 144720990 |
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| Molecular Formula | C21H19BrF5N5O |
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| Molecular Weight | 532.31 g/mol |
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| Exact Mass | 531.07 |
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| IUPAC Name | (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine |
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| SMILES | Cc1cc(C(C)(F)F)nn1-c1ccc(Br)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1 |
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| InChI | InChI=1S/C21H19BrF5N5O/c1-12-9-19(20(2,23)24)30-32(12)16-8-5-14(22)10-17(16)31(29)18(11-28)13-3-6-15(7-4-13)33-21(25,26)27/h3-11H,28-29H2,1-2H3/b18-11- |
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| InChIKey | UBCDNZFDCCJASI-WQRHYEAKSA-N |
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| XLogP | 5.59 |
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| TPSA | 82.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.31 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine?
The IUPAC name of (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine (CID 144720990) is (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine.
What is the SMILES notation for (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine?
The canonical SMILES for (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine is Cc1cc(C(C)(F)F)nn1-c1ccc(Br)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine?
The InChIKey is UBCDNZFDCCJASI-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H19BrF5N5O/c1-12-9-19(20(2,23)24)30-32(12)16-8-5-14(22)10-17(16)31(29)18(11-28)13-3-6-15(7-4-13)33-21(25,26)27/h3-11H,28-29H2,1-2H3/b18-11-.
What are the key properties of (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine?
(Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine has a molecular weight of 532.31 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[N-amino-5-bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]anilino]-2-[4-(trifluoromethoxy)phenyl]ethenamine is sourced from PubChem (CID 144720990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).