About 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 157293611) has the molecular formula C52H44Cl3N11O3
and a molecular weight of 977.36 g/mol. Its IUPAC name is 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile |
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| PubChem CID | 157293611 |
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| Molecular Formula | C52H44Cl3N11O3 |
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| Molecular Weight | 977.36 g/mol |
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| Exact Mass | 975.27 |
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| IUPAC Name | 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile |
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| SMILES | COc1cc(C)cc(-c2[nH]ncc2-c2ccnc(Cl)c2)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1 |
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| InChI | InChI=1S/2C18H15ClN4O.C16H14ClN3O/c1-12-7-14(9-15(8-12)24-2)18-16(11-23(22-18)6-4-20)13-3-5-21-17(19)10-13;1-12-7-14(9-15(8-12)24-2)18-16(11-22-23(18)6-4-20)13-3-5-21-17(19)10-13;1-10-5-12(7-13(6-10)21-2)16-14(9-19-20-16)11-3-4-18-15(17)8-11/h2*3,5,7-11H,6H2,1-2H3;3-9H,1-2H3,(H,19,20) |
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| InChIKey | BBBVYYSAWDBCDM-UHFFFAOYSA-N |
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| XLogP | 12.32 |
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| TPSA | 178.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 69 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 977.36 |
| LogP ≤ 5 | 12.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (CID 157293611) is 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2[nH]ncc2-c2ccnc(Cl)c2)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is BBBVYYSAWDBCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15ClN4O.C16H14ClN3O/c1-12-7-14(9-15(8-12)24-2)18-16(11-23(22-18)6-4-20)13-3-5-21-17(19)10-13;1-12-7-14(9-15(8-12)24-2)18-16(11-22-23(18)6-4-20)13-3-5-21-17(19)10-13;1-10-5-12(7-13(6-10)21-2)16-14(9-19-20-16)11-3-4-18-15(17)8-11/h2*3,5,7-11H,6H2,1-2H3;3-9H,1-2H3,(H,19,20).
What are the key properties of 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 977.36 g/mol, XLogP of 12.32, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]pyridine;2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 157293611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).