About 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5090836) has the molecular formula C31H18FN5O3
and a molecular weight of 527.52 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
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| PubChem CID | 5090836 |
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| Molecular Formula | C31H18FN5O3 |
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| Molecular Weight | 527.52 g/mol |
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| Exact Mass | 527.14 |
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| IUPAC Name | 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile |
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| SMILES | N#CC(=Cc1ccc(-c2ccccc2F)o1)c1nn(-c2ccccc2)c(N=Cc2ccc3c(c2)OCO3)c1C#N |
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| InChI | InChI=1S/C31H18FN5O3/c32-26-9-5-4-8-24(26)27-13-11-23(40-27)15-21(16-33)30-25(17-34)31(37(36-30)22-6-2-1-3-7-22)35-18-20-10-12-28-29(14-20)39-19-38-28/h1-15,18H,19H2 |
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| InChIKey | OHUVXITXCAMGOS-UHFFFAOYSA-N |
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| XLogP | 6.69 |
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| TPSA | 109.36 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.52 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5090836) is 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2ccccc2F)o1)c1nn(-c2ccccc2)c(N=Cc2ccc3c(c2)OCO3)c1C#N.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is OHUVXITXCAMGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18FN5O3/c32-26-9-5-4-8-24(26)27-13-11-23(40-27)15-21(16-33)30-25(17-34)31(37(36-30)22-6-2-1-3-7-22)35-18-20-10-12-28-29(14-20)39-19-38-28/h1-15,18H,19H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 527.52 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5090836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).