About 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid
2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid (PubChem CID 69259099) has the molecular formula C17H14Cl2F3N5O3
and a molecular weight of 464.23 g/mol. Its IUPAC name is 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid.
Molecular Properties
| Compound Name | 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid |
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| PubChem CID | 69259099 |
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| Molecular Formula | C17H14Cl2F3N5O3 |
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| Molecular Weight | 464.23 g/mol |
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| Exact Mass | 463.04 |
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| IUPAC Name | 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid |
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| SMILES | CN(C)C=Nc1c(C(C)(O)C(=O)O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl |
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| InChI | InChI=1S/C17H14Cl2F3N5O3/c1-16(30,15(28)29)12-11(6-23)25-27(14(12)24-7-26(2)3)13-9(18)4-8(5-10(13)19)17(20,21)22/h4-5,7,30H,1-3H3,(H,28,29) |
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| InChIKey | VWUQSVVAISSXFX-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 114.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 464.23 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid?
The IUPAC name of 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid (CID 69259099) is 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid?
The canonical SMILES for 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid is CN(C)C=Nc1c(C(C)(O)C(=O)O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid?
The InChIKey is VWUQSVVAISSXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3N5O3/c1-16(30,15(28)29)12-11(6-23)25-27(14(12)24-7-26(2)3)13-9(18)4-8(5-10(13)19)17(20,21)22/h4-5,7,30H,1-3H3,(H,28,29).
What are the key properties of 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid?
2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid has a molecular weight of 464.23 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 69259099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).