About 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene
7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene (PubChem CID 142838216) has the molecular formula C35H42N4OS
and a molecular weight of 566.82 g/mol. Its IUPAC name is 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene.
Molecular Properties
| Compound Name | 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene |
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| PubChem CID | 142838216 |
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| Molecular Formula | C35H42N4OS |
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| Molecular Weight | 566.82 g/mol |
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| Exact Mass | 566.31 |
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| IUPAC Name | 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene |
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| SMILES | C=CCc1ccccc1.CC.Cc1ccc(-c2cnc3c(N=O)cnn3c2C2CCCCC2)cc1.Cc1ccsc1 |
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| InChI | InChI=1S/C19H20N4O.C9H10.C5H6S.C2H6/c1-13-7-9-14(10-8-13)16-11-20-19-17(22-24)12-21-23(19)18(16)15-5-3-2-4-6-15;1-2-6-9-7-4-3-5-8-9;1-5-2-3-6-4-5;1-2/h7-12,15H,2-6H2,1H3;2-5,7-8H,1,6H2;2-4H,1H3;1-2H3 |
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| InChIKey | DSXHVDOSQNTHRE-UHFFFAOYSA-N |
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| XLogP | 10.65 |
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| TPSA | 59.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.82 |
| LogP ≤ 5 | 10.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene?
The IUPAC name of 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene (CID 142838216) is 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene.
What is the SMILES notation for 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene?
The canonical SMILES for 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene is C=CCc1ccccc1.CC.Cc1ccc(-c2cnc3c(N=O)cnn3c2C2CCCCC2)cc1.Cc1ccsc1.
What is the InChIKey of 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene?
The InChIKey is DSXHVDOSQNTHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.C9H10.C5H6S.C2H6/c1-13-7-9-14(10-8-13)16-11-20-19-17(22-24)12-21-23(19)18(16)15-5-3-2-4-6-15;1-2-6-9-7-4-3-5-8-9;1-5-2-3-6-4-5;1-2/h7-12,15H,2-6H2,1H3;2-5,7-8H,1,6H2;2-4H,1H3;1-2H3.
What are the key properties of 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene?
7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene has a molecular weight of 566.82 g/mol, XLogP of 10.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene is sourced from PubChem (CID 142838216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).