About 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166626230) has the molecular formula C23H28N8O3
and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 166626230 |
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| Molecular Formula | C23H28N8O3 |
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| Molecular Weight | 464.53 g/mol |
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| Exact Mass | 464.23 |
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| IUPAC Name | 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc([N+](=O)[O-])cc3)c3c(N)ncnc32)CC1 |
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| InChI | InChI=1S/C23H28N8O3/c1-2-19(32)29-14-12-28(13-15-29)10-4-3-5-11-30-23-20(22(24)25-16-26-23)21(27-30)17-6-8-18(9-7-17)31(33)34/h2,6-9,16H,1,3-5,10-15H2,(H2,24,25,26) |
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| InChIKey | LHZXERRKTSJOHH-UHFFFAOYSA-N |
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| XLogP | 2.48 |
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| TPSA | 136.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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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 | 464.53 |
| LogP ≤ 5 | 2.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (CID 166626230) is 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc([N+](=O)[O-])cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LHZXERRKTSJOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-2-19(32)29-14-12-28(13-15-29)10-4-3-5-11-30-23-20(22(24)25-16-26-23)21(27-30)17-6-8-18(9-7-17)31(33)34/h2,6-9,16H,1,3-5,10-15H2,(H2,24,25,26).
What are the key properties of 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 464.53 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166626230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).