About 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide (PubChem CID 136816637) has the molecular formula C20H15FN8O3
and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide.
Molecular Properties
| Compound Name | 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide |
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| PubChem CID | 136816637 |
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| Molecular Formula | C20H15FN8O3 |
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| Molecular Weight | 434.39 g/mol |
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| Exact Mass | 434.13 |
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| IUPAC Name | 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide |
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| SMILES | O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)N/N=C\c1cn[nH]c1-c1ccc(F)cc1 |
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| InChI | InChI=1S/C20H15FN8O3/c21-15-4-1-12(2-5-15)19-14(9-23-25-19)8-22-24-18(30)10-29-27-20(26-28-29)13-3-6-16-17(7-13)32-11-31-16/h1-9H,10-11H2,(H,23,25)(H,24,30)/b22-8- |
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| InChIKey | TTXAKUORULZGBB-UYOCIXKTSA-N |
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| XLogP | 1.75 |
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| TPSA | 132.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 434.39 |
| LogP ≤ 5 | 1.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide (CID 136816637) is 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide is O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)N/N=C\c1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
The InChIKey is TTXAKUORULZGBB-UYOCIXKTSA-N. The full InChI is InChI=1S/C20H15FN8O3/c21-15-4-1-12(2-5-15)19-14(9-23-25-19)8-22-24-18(30)10-29-27-20(26-28-29)13-3-6-16-17(7-13)32-11-31-16/h1-9H,10-11H2,(H,23,25)(H,24,30)/b22-8-.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide has a molecular weight of 434.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 136816637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).