About 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 5132127) has the molecular formula C28H22ClN5OS
and a molecular weight of 512.04 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
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| PubChem CID | 5132127 |
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| Molecular Formula | C28H22ClN5OS |
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| Molecular Weight | 512.04 g/mol |
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| Exact Mass | 511.12 |
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| IUPAC Name | 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
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| SMILES | CCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C28H22ClN5OS/c1-2-18-8-14-22(15-9-18)34-26(31-27(35)23(16-30)28(34)36)24-17-33(21-6-4-3-5-7-21)32-25(24)19-10-12-20(29)13-11-19/h3-15,17,26,36H,2H2,1H3,(H,31,35) |
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| InChIKey | GZSHJYDJIQRQIM-UHFFFAOYSA-N |
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| XLogP | 6.06 |
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| TPSA | 73.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.04 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 5132127) is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is GZSHJYDJIQRQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5OS/c1-2-18-8-14-22(15-9-18)34-26(31-27(35)23(16-30)28(34)36)24-17-33(21-6-4-3-5-7-21)32-25(24)19-10-12-20(29)13-11-19/h3-15,17,26,36H,2H2,1H3,(H,31,35).
What are the key properties of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 512.04 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 5132127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).