About 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid
4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid (PubChem CID 167421683) has the molecular formula C30H22ClFN7O2+
and a molecular weight of 567.00 g/mol. Its IUPAC name is 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid.
Molecular Properties
| Compound Name | 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid |
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| PubChem CID | 167421683 |
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| Molecular Formula | C30H22ClFN7O2+ |
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| Molecular Weight | 567.00 g/mol |
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| Exact Mass | 566.15 |
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| IUPAC Name | 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid |
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| SMILES | O=C(O)c1ccc(-c2cnn(C(Cc3ccc(F)cc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)cc1 |
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| InChI | InChI=1S/C30H21ClFN7O2/c31-24-8-12-28(39-18-34-36-37-39)26(14-24)22-7-11-27(33-15-22)29(13-19-1-9-25(32)10-2-19)38-17-23(16-35-38)20-3-5-21(6-4-20)30(40)41/h1-12,14-18,29H,13H2,(H,40,41)/p+1 |
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| InChIKey | FOAJRCVJDBJYRY-UHFFFAOYSA-O |
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| XLogP | 5.33 |
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| TPSA | 113.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.00 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid (CID 167421683) is 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnn(C(Cc3ccc(F)cc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)cc1.
What is the InChIKey of 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid?
The InChIKey is FOAJRCVJDBJYRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H21ClFN7O2/c31-24-8-12-28(39-18-34-36-37-39)26(14-24)22-7-11-27(33-15-22)29(13-19-1-9-25(32)10-2-19)38-17-23(16-35-38)20-3-5-21(6-4-20)30(40)41/h1-12,14-18,29H,13H2,(H,40,41)/p+1.
What are the key properties of 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid?
4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 567.00 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluorophenyl)ethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167421683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).