About 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 130455789) has the molecular formula C28H30ClN5O
and a molecular weight of 488.04 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
Molecular Properties
| Compound Name | 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one |
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| PubChem CID | 130455789 |
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| Molecular Formula | C28H30ClN5O |
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| Molecular Weight | 488.04 g/mol |
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| Exact Mass | 487.21 |
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| IUPAC Name | 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one |
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| SMILES | O=C(CCc1ccc(Cl)cc1)N1C2CCC1C(CCCn1cnc3cc(-c4cn[nH]c4)ccc31)C2 |
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| InChI | InChI=1S/C28H30ClN5O/c29-23-7-3-19(4-8-23)5-12-28(35)34-24-9-11-26(34)21(14-24)2-1-13-33-18-30-25-15-20(6-10-27(25)33)22-16-31-32-17-22/h3-4,6-8,10,15-18,21,24,26H,1-2,5,9,11-14H2,(H,31,32) |
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| InChIKey | CGYGVPJRYDHKKP-UHFFFAOYSA-N |
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| XLogP | 5.87 |
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| TPSA | 66.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 488.04 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (CID 130455789) is 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1)N1C2CCC1C(CCCn1cnc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The InChIKey is CGYGVPJRYDHKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O/c29-23-7-3-19(4-8-23)5-12-28(35)34-24-9-11-26(34)21(14-24)2-1-13-33-18-30-25-15-20(6-10-27(25)33)22-16-31-32-17-22/h3-4,6-8,10,15-18,21,24,26H,1-2,5,9,11-14H2,(H,31,32).
What are the key properties of 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one has a molecular weight of 488.04 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is sourced from PubChem (CID 130455789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).