About (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
(Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 34309435) has the molecular formula C29H23N5O
and a molecular weight of 457.54 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile |
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| PubChem CID | 34309435 |
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| Molecular Formula | C29H23N5O |
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| Molecular Weight | 457.54 g/mol |
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| Exact Mass | 457.19 |
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| IUPAC Name | (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile |
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| SMILES | C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3[nH]2)cc1C |
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| InChI | InChI=1S/C29H23N5O/c1-3-15-35-27-14-13-21(16-20(27)2)28-23(19-34(33-28)24-9-5-4-6-10-24)17-22(18-30)29-31-25-11-7-8-12-26(25)32-29/h3-14,16-17,19H,1,15H2,2H3,(H,31,32)/b22-17- |
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| InChIKey | NDJMOCAKNOJPMT-XLNRJJMWSA-N |
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| XLogP | 6.35 |
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| TPSA | 79.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 457.54 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 34309435) is (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)c2nc3ccccc3[nH]2)cc1C.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is NDJMOCAKNOJPMT-XLNRJJMWSA-N. The full InChI is InChI=1S/C29H23N5O/c1-3-15-35-27-14-13-21(16-20(27)2)28-23(19-34(33-28)24-9-5-4-6-10-24)17-22(18-30)29-31-25-11-7-8-12-26(25)32-29/h3-14,16-17,19H,1,15H2,2H3,(H,31,32)/b22-17-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 457.54 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 34309435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).