About 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile
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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile (PubChem CID 159343022) has the molecular formula C84H70Cl2N16O4
and a molecular weight of 1438.50 g/mol. Its IUPAC name is 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile.
Molecular Properties
| Compound Name | 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile |
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| PubChem CID | 159343022 |
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| Molecular Formula | C84H70Cl2N16O4 |
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| Molecular Weight | 1438.50 g/mol |
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| Exact Mass | 1436.51 |
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| IUPAC Name | 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile |
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| SMILES | COc1cc(C)cc(-c2c(-c3ccnc(-c4ccccc4)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3)c2)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1 |
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| InChI | InChI=1S/2C24H20N4O.2C18H15ClN4O/c1-17-12-20(14-21(13-17)29-2)24-22(16-28(27-24)11-9-25)19-8-10-26-23(15-19)18-6-4-3-5-7-18;1-17-12-20(14-21(13-17)29-2)24-22(16-27-28(24)11-9-25)19-8-10-26-23(15-19)18-6-4-3-5-7-18;1-12-7-14(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/h2*3-8,10,12-16H,11H2,1-2H3;2*3,5,7-11H,6H2,1-2H3 |
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| InChIKey | LGJHCGVXXLHUCB-UHFFFAOYSA-N |
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| XLogP | 18.45 |
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| TPSA | 254.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 106 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1438.50 |
| LogP ≤ 5 | 18.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile (CID 159343022) is 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2c(-c3ccnc(-c4ccccc4)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3)c2)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1.
What is the InChIKey of 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
The InChIKey is LGJHCGVXXLHUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20N4O.2C18H15ClN4O/c1-17-12-20(14-21(13-17)29-2)24-22(16-28(27-24)11-9-25)19-8-10-26-23(15-19)18-6-4-3-5-7-18;1-17-12-20(14-21(13-17)29-2)24-22(16-27-28(24)11-9-25)19-8-10-26-23(15-19)18-6-4-3-5-7-18;1-12-7-14(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/h2*3-8,10,12-16H,11H2,1-2H3;2*3,5,7-11H,6H2,1-2H3.
What are the key properties of 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile has a molecular weight of 1438.50 g/mol, XLogP of 18.45, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[3-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile;2-[5-(3-methoxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 159343022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).