About 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 1107248) has the molecular formula C22H17ClN4O4
and a molecular weight of 436.86 g/mol. Its IUPAC name is 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
Molecular Properties
| Compound Name | 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione |
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| PubChem CID | 1107248 |
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| Molecular Formula | C22H17ClN4O4 |
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| Molecular Weight | 436.86 g/mol |
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| Exact Mass | 436.09 |
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| IUPAC Name | 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione |
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| SMILES | CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O |
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| InChI | InChI=1S/C22H17ClN4O4/c1-12-3-7-15(8-4-12)26-20(29)18(19(28)24-22(26)31)11-17-13(2)25-27(21(17)30)16-9-5-14(23)6-10-16/h3-11,29H,1-2H3,(H,24,28,31)/b17-11- |
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| InChIKey | WRWDXVURPQNUPW-BOPFTXTBSA-N |
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| XLogP | 3.00 |
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| TPSA | 107.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 436.86 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 1107248) is 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is WRWDXVURPQNUPW-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c1-12-3-7-15(8-4-12)26-20(29)18(19(28)24-22(26)31)11-17-13(2)25-27(21(17)30)16-9-5-14(23)6-10-16/h3-11,29H,1-2H3,(H,24,28,31)/b17-11-.
What are the key properties of 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 436.86 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1107248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).