About 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid
2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid (PubChem CID 24866397) has the molecular formula C26H20ClF3N4O3
and a molecular weight of 528.92 g/mol. Its IUPAC name is 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid |
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| PubChem CID | 24866397 |
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| Molecular Formula | C26H20ClF3N4O3 |
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| Molecular Weight | 528.92 g/mol |
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| Exact Mass | 528.12 |
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| IUPAC Name | 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid |
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| SMILES | O=C(O)C/N=C(\NC(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)=N1 |
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| InChI | InChI=1S/C26H20ClF3N4O3/c27-20-12-8-18(9-13-20)24(37)32-25(31-14-22(35)36)34-15-21(16-4-2-1-3-5-16)23(33-34)17-6-10-19(11-7-17)26(28,29)30/h1-13,21H,14-15H2,(H,35,36)(H,31,32,37) |
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| InChIKey | SQLLXVRXGIUIMS-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 94.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.92 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| 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 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid?
The IUPAC name of 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid (CID 24866397) is 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid.
What is the SMILES notation for 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid?
The canonical SMILES for 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid is O=C(O)C/N=C(\NC(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid?
The InChIKey is SQLLXVRXGIUIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O3/c27-20-12-8-18(9-13-20)24(37)32-25(31-14-22(35)36)34-15-21(16-4-2-1-3-5-16)23(33-34)17-6-10-19(11-7-17)26(28,29)30/h1-13,21H,14-15H2,(H,35,36)(H,31,32,37).
What are the key properties of 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid?
2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid has a molecular weight of 528.92 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid is sourced from PubChem (CID 24866397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).