About N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide
N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide (PubChem CID 19852176) has the molecular formula C26H19BrCl2F3N3O
and a molecular weight of 597.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide.
Molecular Properties
| Compound Name | N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide |
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| PubChem CID | 19852176 |
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| Molecular Formula | C26H19BrCl2F3N3O |
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| Molecular Weight | 597.26 g/mol |
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| Exact Mass | 595.00 |
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| IUPAC Name | N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide |
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| SMILES | C=C(Cl)CC1(c2ccccc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1 |
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| InChI | InChI=1S/C26H19BrCl2F3N3O/c1-16(28)14-25(18-5-3-2-4-6-18)15-35(24(36)33-20-10-8-19(27)9-11-20)34-23(25)17-7-12-21(22(29)13-17)26(30,31)32/h2-13H,1,14-15H2,(H,33,36) |
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| InChIKey | NCADRUYGHJMCAG-UHFFFAOYSA-N |
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| XLogP | 8.45 |
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| TPSA | 44.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.26 |
| LogP ≤ 5 | 8.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide (CID 19852176) is N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide is C=C(Cl)CC1(c2ccccc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide?
The InChIKey is NCADRUYGHJMCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrCl2F3N3O/c1-16(28)14-25(18-5-3-2-4-6-18)15-35(24(36)33-20-10-8-19(27)9-11-20)34-23(25)17-7-12-21(22(29)13-17)26(30,31)32/h2-13H,1,14-15H2,(H,33,36).
What are the key properties of N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide has a molecular weight of 597.26 g/mol, XLogP of 8.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(2-chloroprop-2-enyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).