About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4085141) has the molecular formula C29H28FN3O7S
and a molecular weight of 581.62 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
Molecular Properties
| Compound Name | [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate |
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| PubChem CID | 4085141 |
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| Molecular Formula | C29H28FN3O7S |
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| Molecular Weight | 581.62 g/mol |
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| Exact Mass | 581.16 |
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| IUPAC Name | [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate |
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| SMILES | COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1 |
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| InChI | InChI=1S/C29H28FN3O7S/c1-38-22-9-7-21(8-10-22)27-18-26(20-5-3-2-4-6-20)31-33(27)28(34)19-40-29(35)24-17-23(11-12-25(24)30)41(36,37)32-13-15-39-16-14-32/h2-12,17,27H,13-16,18-19H2,1H3 |
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| InChIKey | MOTQCGSEDIZAMD-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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| TPSA | 114.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 581.62 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 4085141) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is MOTQCGSEDIZAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O7S/c1-38-22-9-7-21(8-10-22)27-18-26(20-5-3-2-4-6-20)31-33(27)28(34)19-40-29(35)24-17-23(11-12-25(24)30)41(36,37)32-13-15-39-16-14-32/h2-12,17,27H,13-16,18-19H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 581.62 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4085141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).