About [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol
[4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol (PubChem CID 177316522) has the molecular formula C24H19N5O3
and a molecular weight of 425.45 g/mol. Its IUPAC name is [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol.
Molecular Properties
| Compound Name | [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol |
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| PubChem CID | 177316522 |
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| Molecular Formula | C24H19N5O3 |
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| Molecular Weight | 425.45 g/mol |
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| Exact Mass | 425.15 |
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| IUPAC Name | [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol |
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| SMILES | [H]/N=C(/C=C\c1nc(-c2ccc(CO)cc2)c(-c2cccnc2[N+](=O)[O-])[nH]1)c1ccccc1 |
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| InChI | InChI=1S/C24H19N5O3/c25-20(17-5-2-1-3-6-17)12-13-21-27-22(18-10-8-16(15-30)9-11-18)23(28-21)19-7-4-14-26-24(19)29(31)32/h1-14,25,30H,15H2,(H,27,28)/b13-12-,25-20- |
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| InChIKey | AXPFKVZDYBTAIT-FMMDKACJSA-N |
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| XLogP | 4.62 |
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| TPSA | 128.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 425.45 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol (CID 177316522) is [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol is [H]/N=C(/C=C\c1nc(-c2ccc(CO)cc2)c(-c2cccnc2[N+](=O)[O-])[nH]1)c1ccccc1.
What is the InChIKey of [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol?
The InChIKey is AXPFKVZDYBTAIT-FMMDKACJSA-N. The full InChI is InChI=1S/C24H19N5O3/c25-20(17-5-2-1-3-6-17)12-13-21-27-22(18-10-8-16(15-30)9-11-18)23(28-21)19-7-4-14-26-24(19)29(31)32/h1-14,25,30H,15H2,(H,27,28)/b13-12-,25-20-.
What are the key properties of [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol?
[4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol has a molecular weight of 425.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(Z)-3-imino-3-phenylprop-1-enyl]-5-(2-nitro-3-pyridinyl)-1H-imidazol-4-yl]phenyl]methanol is sourced from PubChem (CID 177316522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).