About 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile
3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50905594) has the molecular formula C44H28N8O2
and a molecular weight of 700.76 g/mol. Its IUPAC name is 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile |
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| PubChem CID | 50905594 |
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| Molecular Formula | C44H28N8O2 |
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| Molecular Weight | 700.76 g/mol |
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| Exact Mass | 700.23 |
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| IUPAC Name | 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile |
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| SMILES | Cc1ccc(-n2cc(C(=O)c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)c(C(=O)c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)n2)cc1 |
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| InChI | InChI=1S/C44H28N8O2/c1-29-22-24-32(25-23-29)50-28-37(43(53)38-35(26-45)41(30-14-6-2-7-15-30)51(48-38)33-18-10-4-11-19-33)40(47-50)44(54)39-36(27-46)42(31-16-8-3-9-17-31)52(49-39)34-20-12-5-13-21-34/h2-25,28H,1H3 |
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| InChIKey | WATFDGJATPRIBL-UHFFFAOYSA-N |
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| XLogP | 8.09 |
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| TPSA | 135.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 700.76 |
| LogP ≤ 5 | 8.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile (CID 50905594) is 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile is Cc1ccc(-n2cc(C(=O)c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)c(C(=O)c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)n2)cc1.
What is the InChIKey of 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is WATFDGJATPRIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N8O2/c1-29-22-24-32(25-23-29)50-28-37(43(53)38-35(26-45)41(30-14-6-2-7-15-30)51(48-38)33-18-10-4-11-19-33)40(47-50)44(54)39-36(27-46)42(31-16-8-3-9-17-31)52(49-39)34-20-12-5-13-21-34/h2-25,28H,1H3.
What are the key properties of 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 700.76 g/mol, XLogP of 8.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50905594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).