About methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate
methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate (PubChem CID 19932612) has the molecular formula C30H22FN5O5
and a molecular weight of 551.53 g/mol. Its IUPAC name is methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate.
Molecular Properties
| Compound Name | methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate |
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| PubChem CID | 19932612 |
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| Molecular Formula | C30H22FN5O5 |
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| Molecular Weight | 551.53 g/mol |
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| Exact Mass | 551.16 |
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| IUPAC Name | methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate |
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| SMILES | COC(=O)CNC(=O)c1ccc2c(c1)-c1c(c(C(=O)C(C#N)C(=O)Nc3ccc(F)cc3)nn1-c1ccccc1)C2 |
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| InChI | InChI=1S/C30H22FN5O5/c1-41-25(37)16-33-29(39)18-8-7-17-13-23-26(35-36(27(23)22(17)14-18)21-5-3-2-4-6-21)28(38)24(15-32)30(40)34-20-11-9-19(31)10-12-20/h2-12,14,24H,13,16H2,1H3,(H,33,39)(H,34,40) |
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| InChIKey | WVLXKHCKXCEZAC-UHFFFAOYSA-N |
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| XLogP | 3.45 |
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| TPSA | 143.18 Ų |
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| H-Bond Donors | 2 |
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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 | 551.53 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate (CID 19932612) is methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate is COC(=O)CNC(=O)c1ccc2c(c1)-c1c(c(C(=O)C(C#N)C(=O)Nc3ccc(F)cc3)nn1-c1ccccc1)C2.
What is the InChIKey of methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate?
The InChIKey is WVLXKHCKXCEZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O5/c1-41-25(37)16-33-29(39)18-8-7-17-13-23-26(35-36(27(23)22(17)14-18)21-5-3-2-4-6-21)28(38)24(15-32)30(40)34-20-11-9-19(31)10-12-20/h2-12,14,24H,13,16H2,1H3,(H,33,39)(H,34,40).
What are the key properties of methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate?
methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate has a molecular weight of 551.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-cyano-3-(4-fluoroanilino)-3-oxopropanoyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carbonyl]amino]acetate is sourced from PubChem (CID 19932612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).