About methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate
methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate (PubChem CID 70998988) has the molecular formula C24H18ClF3N6O4
and a molecular weight of 546.89 g/mol. Its IUPAC name is methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate.
Molecular Properties
| Compound Name | methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate |
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| PubChem CID | 70998988 |
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| Molecular Formula | C24H18ClF3N6O4 |
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| Molecular Weight | 546.89 g/mol |
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| Exact Mass | 546.10 |
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| IUPAC Name | methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate |
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| SMILES | COC(=O)CN(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/C24H18ClF3N6O4/c1-37-21(35)14-32(18-6-8-19(9-7-18)38-24(26,27)28)23(36)34-13-20(33-12-15(10-29)11-30-33)22(31-34)16-2-4-17(25)5-3-16/h2-9,11-12,20H,13-14H2,1H3 |
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| InChIKey | GWYITPVMMQZDIJ-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 113.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.89 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate?
The IUPAC name of methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate (CID 70998988) is methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate.
What is the SMILES notation for methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate?
The canonical SMILES for methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate is COC(=O)CN(C(=O)N1CC(n2cc(C#N)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate?
The InChIKey is GWYITPVMMQZDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O4/c1-37-21(35)14-32(18-6-8-19(9-7-18)38-24(26,27)28)23(36)34-13-20(33-12-15(10-29)11-30-33)22(31-34)16-2-4-17(25)5-3-16/h2-9,11-12,20H,13-14H2,1H3.
What are the key properties of methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate?
methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate has a molecular weight of 546.89 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-4-(trifluoromethoxy)anilino]acetate is sourced from PubChem (CID 70998988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).