About N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 46426393) has the molecular formula C22H22N6O4
and a molecular weight of 434.46 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
Molecular Properties
| Compound Name | N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide |
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| PubChem CID | 46426393 |
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| Molecular Formula | C22H22N6O4 |
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| Molecular Weight | 434.46 g/mol |
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| Exact Mass | 434.17 |
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| IUPAC Name | N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide |
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| SMILES | O=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)N(C1=CCCCC1)C1CC1 |
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| InChI | InChI=1S/C22H22N6O4/c29-20(26(16-10-11-16)15-6-2-1-3-7-15)13-25-14-23-21-17(22(25)30)12-24-27(21)18-8-4-5-9-19(18)28(31)32/h4-6,8-9,12,14,16H,1-3,7,10-11,13H2 |
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| InChIKey | PNOKTJRTVJTIAE-UHFFFAOYSA-N |
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| XLogP | 2.94 |
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| TPSA | 116.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 434.46 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 46426393) is N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is O=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)N(C1=CCCCC1)C1CC1.
What is the InChIKey of N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is PNOKTJRTVJTIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c29-20(26(16-10-11-16)15-6-2-1-3-7-15)13-25-14-23-21-17(22(25)30)12-24-27(21)18-8-4-5-9-19(18)28(31)32/h4-6,8-9,12,14,16H,1-3,7,10-11,13H2.
What are the key properties of N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 434.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 46426393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).