About 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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 (PubChem CID 158424052) has the molecular formula C88H74Cl2N16O6
and a molecular weight of 1522.57 g/mol. Its IUPAC name is 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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.
Molecular Properties
| Compound Name | 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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 |
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| PubChem CID | 158424052 |
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| Molecular Formula | C88H74Cl2N16O6 |
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| Molecular Weight | 1522.57 g/mol |
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| Exact Mass | 1520.54 |
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| IUPAC Name | 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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 |
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| SMILES | COc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(C(C)=O)c4)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3cccc(C(C)=O)c3)c2)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1 |
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| InChI | InChI=1S/2C26H22N4O2.2C18H15ClN4O/c1-17-11-22(14-23(12-17)32-3)26-24(16-30(29-26)10-8-27)20-7-9-28-25(15-20)21-6-4-5-19(13-21)18(2)31;1-17-11-22(14-23(12-17)32-3)26-24(16-29-30(26)10-8-27)20-7-9-28-25(15-20)21-6-4-5-19(13-21)18(2)31;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*4-7,9,11-16H,10H2,1-3H3;2*3,5,7-11H,6H2,1-2H3 |
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| InChIKey | HAVINROOXYFMLW-UHFFFAOYSA-N |
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| XLogP | 18.86 |
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| TPSA | 289.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 112 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1522.57 |
| LogP ≤ 5 | 18.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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 with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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?
The IUPAC name of 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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 (CID 158424052) is 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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.
What is the SMILES notation for 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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?
The canonical SMILES for 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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 is COc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(C(C)=O)c4)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3cccc(C(C)=O)c3)c2)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1.
What is the InChIKey of 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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?
The InChIKey is HAVINROOXYFMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22N4O2.2C18H15ClN4O/c1-17-11-22(14-23(12-17)32-3)26-24(16-30(29-26)10-8-27)20-7-9-28-25(15-20)21-6-4-5-19(13-21)18(2)31;1-17-11-22(14-23(12-17)32-3)26-24(16-29-30(26)10-8-27)20-7-9-28-25(15-20)21-6-4-5-19(13-21)18(2)31;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*4-7,9,11-16H,10H2,1-3H3;2*3,5,7-11H,6H2,1-2H3.
What are the key properties of 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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 has a molecular weight of 1522.57 g/mol, XLogP of 18.86, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)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 is sourced from PubChem (CID 158424052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).